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_nu5-c19d26c3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu5-c19d26c3/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUUACAUGUAGGCUGAUCUCAAGGUGACCCUCCGCUCGCAUACCUUAAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUUACAUGUAGGCUGAUCUCAAGGUGACCCUCCGCUCGCAUACCUUAAGAGACUCCAACCGUCGGAU 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: 42, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 41, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 40, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 39, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 38, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 37, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 36, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 35, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 34, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 69 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_nu5-c19d26c3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu5-c19d26c3/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUUACAUGUAGGCUGAUCUCAAGGUGACCCUCCGCUCGCAUACCUUAAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUUACAUGUAGGCUGAUCUCAAGGUGACCCUCCGCUCGCAUACCUUAAGAGACUCCAACCGUCGGAU 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: 42, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 41, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 40, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 39, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 38, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 37, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 36, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 35, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 34, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 69 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_nu5-c19d26c3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu5-c19d26c3/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUUACAUGUAGGCUGAUCUCAAGGUGACCCUCCGCUCGCAUACCUUAAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUUACAUGUAGGCUGAUCUCAAGGUGACCCUCCGCUCGCAUACCUUAAGAGACUCCAACCGUCGGAU 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: 42, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 41, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 40, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 39, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 38, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 37, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 36, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 35, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 34, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 69 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_nu5-c19d26c3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu5-c19d26c3/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUUACAUGUAGGCUGAUCUCAAGGUGACCCUCCGCUCGCAUACCUUAAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUUACAUGUAGGCUGAUCUCAAGGUGACCCUCCGCUCGCAUACCUUAAGAGACUCCAACCGUCGGAU 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: 42, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 41, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 40, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 39, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 38, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 37, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 36, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 35, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 34, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 69 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_nu5-c19d26c3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu5-c19d26c3/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUUACAUGUAGGCUGAUCUCAAGGUGACCCUCCGCUCGCAUACCUUAAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUUACAUGUAGGCUGAUCUCAAGGUGACCCUCCGCUCGCAUACCUUAAGAGACUCCAACCGUCGGAU 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: 42, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 41, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 40, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 39, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 38, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 37, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 36, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 35, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 34, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 69 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_nu5-c19d26c3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu5-c19d26c3/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUUACAUGUAGGCUGAUCUCAAGGUGACCCUCCGCUCGCAUACCUUAAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUUACAUGUAGGCUGAUCUCAAGGUGACCCUCCGCUCGCAUACCUUAAGAGACUCCAACCGUCGGAU 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: 42, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 41, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 40, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 39, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 38, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 37, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 36, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 35, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 34, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 69 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_nu5-c19d26c3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu5-c19d26c3/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUUACAUGUAGGCUGAUCUCAAGGUGACCCUCCGCUCGCAUACCUUAAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUUACAUGUAGGCUGAUCUCAAGGUGACCCUCCGCUCGCAUACCUUAAGAGACUCCAACCGUCGGAU 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: 42, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 41, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 40, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 39, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 38, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 37, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 36, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 35, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 34, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 69 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_nu5-c19d26c3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu5-c19d26c3/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUUACAUGUAGGCUGAUCUCAAGGUGACCCUCCGCUCGCAUACCUUAAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUUACAUGUAGGCUGAUCUCAAGGUGACCCUCCGCUCGCAUACCUUAAGAGACUCCAACCGUCGGAU 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: 42, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 41, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 40, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 39, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 38, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 37, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 36, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 35, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 34, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 69 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_nu5-c19d26c3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu5-c19d26c3/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUUACAUGUAGGCUGAUCUCAAGGUGACCCUCCGCUCGCAUACCUUAAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUUACAUGUAGGCUGAUCUCAAGGUGACCCUCCGCUCGCAUACCUUAAGAGACUCCAACCGUCGGAU 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: 42, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 41, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 40, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 39, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 38, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 37, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 36, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 35, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 34, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 69 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_nu5-c19d26c3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu5-c19d26c3/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUUACAUGUAGGCUGAUCUCAAGGUGACCCUCCGCUCGCAUACCUUAAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUUACAUGUAGGCUGAUCUCAAGGUGACCCUCCGCUCGCAUACCUUAAGAGACUCCAACCGUCGGAU 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: 42, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 41, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 40, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 39, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 38, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 37, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 36, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 35, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 34, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 69 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: -339.585829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.585829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.585829 (E_RNA) where: Base-Base interactions energy: -8.490 where: short stacking energy: -8.490 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: -339.585829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.585829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.585829 (E_RNA) where: Base-Base interactions energy: -8.490 where: short stacking energy: -8.490 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: -339.585829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.585829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.585829 (E_RNA) where: Base-Base interactions energy: -8.490 where: short stacking energy: -8.490 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: -339.585829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.585829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.585829 (E_RNA) where: Base-Base interactions energy: -8.490 where: short stacking energy: -8.490 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: -339.585829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.585829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.585829 (E_RNA) where: Base-Base interactions energy: -8.490 where: short stacking energy: -8.490 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: -339.585829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.585829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.585829 (E_RNA) where: Base-Base interactions energy: -8.490 where: short stacking energy: -8.490 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: -339.585829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.585829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.585829 (E_RNA) where: Base-Base interactions energy: -8.490 where: short stacking energy: -8.490 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: -339.585829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.585829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.585829 (E_RNA) where: Base-Base interactions energy: -8.490 where: short stacking energy: -8.490 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: -339.585829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.585829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.585829 (E_RNA) where: Base-Base interactions energy: -8.490 where: short stacking energy: -8.490 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: -339.585829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.585829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.585829 (E_RNA) where: Base-Base interactions energy: -8.490 where: short stacking energy: -8.490 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: -448.682107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.682107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.682107 (E_RNA) where: Base-Base interactions energy: -190.342 where: short stacking energy: -176.590 Base-Backbone interact. energy: -0.217 local terms energy: -258.123646 where: bonds (distance) C4'-P energy: -54.102 bonds (distance) P-C4' energy: -58.305 flat angles C4'-P-C4' energy: -57.453 flat angles P-C4'-P energy: -42.777 tors. eta vs tors. theta energy: -45.487 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: 2 Temperature: 0.950000 Total energy: -420.095643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.095643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.095643 (E_RNA) where: Base-Base interactions energy: -193.139 where: short stacking energy: -193.139 Base-Backbone interact. energy: 0.630 local terms energy: -227.587145 where: bonds (distance) C4'-P energy: -51.310 bonds (distance) P-C4' energy: -58.340 flat angles C4'-P-C4' energy: -50.956 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -37.120 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: -395.265687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.265687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.265687 (E_RNA) where: Base-Base interactions energy: -166.237 where: short stacking energy: -157.498 Base-Backbone interact. energy: -0.179 local terms energy: -228.850156 where: bonds (distance) C4'-P energy: -44.762 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -56.866 flat angles P-C4'-P energy: -49.014 tors. eta vs tors. theta energy: -30.544 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: -371.390607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.390607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.390607 (E_RNA) where: Base-Base interactions energy: -155.483 where: short stacking energy: -150.086 Base-Backbone interact. energy: 0.745 local terms energy: -216.652289 where: bonds (distance) C4'-P energy: -46.940 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -50.933 flat angles P-C4'-P energy: -39.280 tors. eta vs tors. theta energy: -35.607 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: 2 Temperature: 1.100000 Total energy: -341.028896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.028896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.028896 (E_RNA) where: Base-Base interactions energy: -18.361 where: short stacking energy: -18.361 Base-Backbone interact. energy: -0.000 local terms energy: -322.667724 where: bonds (distance) C4'-P energy: -79.037 bonds (distance) P-C4' energy: -73.226 flat angles C4'-P-C4' energy: -62.402 flat angles P-C4'-P energy: -70.620 tors. eta vs tors. theta energy: -37.383 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: 2 Temperature: 1.150000 Total energy: -340.432617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.432617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.432617 (E_RNA) where: Base-Base interactions energy: -20.423 where: short stacking energy: -20.423 Base-Backbone interact. energy: -0.000 local terms energy: -320.009690 where: bonds (distance) C4'-P energy: -78.565 bonds (distance) P-C4' energy: -71.201 flat angles C4'-P-C4' energy: -62.472 flat angles P-C4'-P energy: -70.243 tors. eta vs tors. theta energy: -37.529 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: -338.194796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.194796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.194796 (E_RNA) where: Base-Base interactions energy: -19.402 where: short stacking energy: -19.402 Base-Backbone interact. energy: -0.000 local terms energy: -318.792270 where: bonds (distance) C4'-P energy: -77.223 bonds (distance) P-C4' energy: -71.407 flat angles C4'-P-C4' energy: -62.006 flat angles P-C4'-P energy: -70.500 tors. eta vs tors. theta energy: -37.656 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: -343.743142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.743142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.743142 (E_RNA) where: Base-Base interactions energy: -41.286 where: short stacking energy: -41.286 Base-Backbone interact. energy: -0.000 local terms energy: -302.457020 where: bonds (distance) C4'-P energy: -66.374 bonds (distance) P-C4' energy: -68.191 flat angles C4'-P-C4' energy: -63.311 flat angles P-C4'-P energy: -67.817 tors. eta vs tors. theta energy: -36.765 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: -339.848152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.848152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.848152 (E_RNA) where: Base-Base interactions energy: -19.460 where: short stacking energy: -19.460 Base-Backbone interact. energy: -0.000 local terms energy: -320.388360 where: bonds (distance) C4'-P energy: -78.581 bonds (distance) P-C4' energy: -71.411 flat angles C4'-P-C4' energy: -61.970 flat angles P-C4'-P energy: -70.288 tors. eta vs tors. theta energy: -38.139 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: -346.715998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.715998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.715998 (E_RNA) where: Base-Base interactions energy: -37.716 where: short stacking energy: -37.716 Base-Backbone interact. energy: -0.000 local terms energy: -309.000219 where: bonds (distance) C4'-P energy: -75.306 bonds (distance) P-C4' energy: -66.062 flat angles C4'-P-C4' energy: -62.918 flat angles P-C4'-P energy: -66.780 tors. eta vs tors. theta energy: -37.934 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: -509.564939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.564939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.964939 (E_RNA) where: Base-Base interactions energy: -250.702 where: short stacking energy: -170.202 Base-Backbone interact. energy: 0.058 local terms energy: -237.320632 where: bonds (distance) C4'-P energy: -49.226 bonds (distance) P-C4' energy: -53.660 flat angles C4'-P-C4' energy: -62.958 flat angles P-C4'-P energy: -35.171 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: -21.600 (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: 3 Temperature: 0.950000 Total energy: -516.791367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.791367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.591367 (E_RNA) where: Base-Base interactions energy: -258.274 where: short stacking energy: -176.109 Base-Backbone interact. energy: -0.319 local terms energy: -250.999162 where: bonds (distance) C4'-P energy: -49.805 bonds (distance) P-C4' energy: -60.501 flat angles C4'-P-C4' energy: -56.640 flat angles P-C4'-P energy: -36.131 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -435.636355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.636355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.636355 (E_RNA) where: Base-Base interactions energy: -228.636 where: short stacking energy: -154.253 Base-Backbone interact. energy: -0.917 local terms energy: -206.083503 where: bonds (distance) C4'-P energy: -54.384 bonds (distance) P-C4' energy: -51.044 flat angles C4'-P-C4' energy: -50.344 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -24.773 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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -432.297061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.297061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.297061 (E_RNA) where: Base-Base interactions energy: -209.815 where: short stacking energy: -139.136 Base-Backbone interact. energy: 2.385 local terms energy: -224.866938 where: bonds (distance) C4'-P energy: -52.740 bonds (distance) P-C4' energy: -56.667 flat angles C4'-P-C4' energy: -52.629 flat angles P-C4'-P energy: -35.121 tors. eta vs tors. theta energy: -27.711 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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -411.374156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.374156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.374156 (E_RNA) where: Base-Base interactions energy: -220.947 where: short stacking energy: -139.862 Base-Backbone interact. energy: -0.206 local terms energy: -190.221107 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -46.436 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -21.343 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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -342.780650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.780650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.780650 (E_RNA) where: Base-Base interactions energy: -156.932 where: short stacking energy: -116.200 Base-Backbone interact. energy: 0.182 local terms energy: -186.030349 where: bonds (distance) C4'-P energy: -45.979 bonds (distance) P-C4' energy: -53.386 flat angles C4'-P-C4' energy: -45.868 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -14.860 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: -341.723706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.723706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.723706 (E_RNA) where: Base-Base interactions energy: -127.042 where: short stacking energy: -110.953 Base-Backbone interact. energy: -1.103 local terms energy: -213.578754 where: bonds (distance) C4'-P energy: -49.581 bonds (distance) P-C4' energy: -54.475 flat angles C4'-P-C4' energy: -54.259 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -20.222 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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -289.245009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.245009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.245009 (E_RNA) where: Base-Base interactions energy: -119.863 where: short stacking energy: -92.434 Base-Backbone interact. energy: -0.567 local terms energy: -168.815512 where: bonds (distance) C4'-P energy: -44.753 bonds (distance) P-C4' energy: -52.492 flat angles C4'-P-C4' energy: -37.210 flat angles P-C4'-P energy: -31.373 tors. eta vs tors. theta energy: -2.987 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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -249.405840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.405840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.405840 (E_RNA) where: Base-Base interactions energy: -70.017 where: short stacking energy: -66.585 Base-Backbone interact. energy: -0.133 local terms energy: -179.255452 where: bonds (distance) C4'-P energy: -51.045 bonds (distance) P-C4' energy: -45.765 flat angles C4'-P-C4' energy: -47.916 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -1.789 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: 3 Temperature: 1.350000 Total energy: -368.681860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.681860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.481860 (E_RNA) where: Base-Base interactions energy: -157.263 where: short stacking energy: -79.283 Base-Backbone interact. energy: -0.115 local terms energy: -168.103942 where: bonds (distance) C4'-P energy: -45.431 bonds (distance) P-C4' energy: -53.890 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -35.549 tors. eta vs tors. theta energy: 1.028 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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -660.478157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.478157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.678157 (E_RNA) where: Base-Base interactions energy: -376.531 where: short stacking energy: -209.922 Base-Backbone interact. energy: 0.393 local terms energy: -264.540447 where: bonds (distance) C4'-P energy: -64.827 bonds (distance) P-C4' energy: -51.317 flat angles C4'-P-C4' energy: -61.400 flat angles P-C4'-P energy: -33.431 tors. eta vs tors. theta energy: -53.565 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: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -540.388755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.388755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.188755 (E_RNA) where: Base-Base interactions energy: -310.225 where: short stacking energy: -169.948 Base-Backbone interact. energy: -1.085 local terms energy: -221.878457 where: bonds (distance) C4'-P energy: -50.955 bonds (distance) P-C4' energy: -53.625 flat angles C4'-P-C4' energy: -52.758 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -34.686 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. 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: -495.613117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.613117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.813117 (E_RNA) where: Base-Base interactions energy: -269.466 where: short stacking energy: -165.868 Base-Backbone interact. energy: -0.774 local terms energy: -223.573458 where: bonds (distance) C4'-P energy: -50.721 bonds (distance) P-C4' energy: -51.729 flat angles C4'-P-C4' energy: -57.105 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -30.987 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: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -428.614648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.614648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.614648 (E_RNA) where: Base-Base interactions energy: -224.676 where: short stacking energy: -124.282 Base-Backbone interact. energy: -1.877 local terms energy: -202.062578 where: bonds (distance) C4'-P energy: -47.094 bonds (distance) P-C4' energy: -56.106 flat angles C4'-P-C4' energy: -51.648 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -18.965 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: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -488.004012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.004012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.004012 (E_RNA) where: Base-Base interactions energy: -279.963 where: short stacking energy: -144.819 Base-Backbone interact. energy: 0.204 local terms energy: -208.244753 where: bonds (distance) C4'-P energy: -52.303 bonds (distance) P-C4' energy: -54.924 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -39.261 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: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -399.317323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.317323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.117323 (E_RNA) where: Base-Base interactions energy: -194.635 where: short stacking energy: -100.427 Base-Backbone interact. energy: -1.843 local terms energy: -195.638631 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -61.727 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -10.591 Dist. restrs. and SS energy: -7.200 (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: 4 Temperature: 1.200000 Total energy: -328.813175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.813175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.213175 (E_RNA) where: Base-Base interactions energy: -123.352 where: short stacking energy: -91.984 Base-Backbone interact. energy: 2.584 local terms energy: -195.444682 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -53.452 flat angles C4'-P-C4' energy: -57.317 flat angles P-C4'-P energy: -37.407 tors. eta vs tors. theta energy: -7.428 Dist. restrs. and SS energy: -12.600 (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: 4 Temperature: 1.250000 Total energy: -283.133895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.133895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.533895 (E_RNA) where: Base-Base interactions energy: -134.056 where: short stacking energy: -105.972 Base-Backbone interact. energy: 1.582 local terms energy: -147.059559 where: bonds (distance) C4'-P energy: -44.644 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -6.294 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -423.721762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.721762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.321762 (E_RNA) where: Base-Base interactions energy: -215.042 where: short stacking energy: -101.126 Base-Backbone interact. energy: -0.648 local terms energy: -157.631380 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -43.427 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -9.194 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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -330.798930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.798930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.198930 (E_RNA) where: Base-Base interactions energy: -141.103 where: short stacking energy: -94.938 Base-Backbone interact. energy: -2.215 local terms energy: -165.880426 where: bonds (distance) C4'-P energy: -47.716 bonds (distance) P-C4' energy: -50.629 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: 0.007 Dist. restrs. and SS energy: -21.600 (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: -677.307528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.307528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.907528 (E_RNA) where: Base-Base interactions energy: -399.656 where: short stacking energy: -235.873 Base-Backbone interact. energy: -1.389 local terms energy: -261.862358 where: bonds (distance) C4'-P energy: -49.651 bonds (distance) P-C4' energy: -53.137 flat angles C4'-P-C4' energy: -58.157 flat angles P-C4'-P energy: -44.707 tors. eta vs tors. theta energy: -56.209 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: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -608.648307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.648307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.448307 (E_RNA) where: Base-Base interactions energy: -334.406 where: short stacking energy: -202.007 Base-Backbone interact. energy: 2.444 local terms energy: -269.487157 where: bonds (distance) C4'-P energy: -55.323 bonds (distance) P-C4' energy: -62.624 flat angles C4'-P-C4' energy: -56.205 flat angles P-C4'-P energy: -40.045 tors. eta vs tors. theta energy: -55.290 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -590.411645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.411645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.211645 (E_RNA) where: Base-Base interactions energy: -333.476 where: short stacking energy: -177.516 Base-Backbone interact. energy: -1.795 local terms energy: -238.941356 where: bonds (distance) C4'-P energy: -56.423 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -58.041 flat angles P-C4'-P energy: -35.104 tors. eta vs tors. theta energy: -41.668 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: 4, replica: 3 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -416.028143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.028143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.028143 (E_RNA) where: Base-Base interactions energy: -200.301 where: short stacking energy: -143.490 Base-Backbone interact. energy: -1.459 local terms energy: -214.268529 where: bonds (distance) C4'-P energy: -47.063 bonds (distance) P-C4' energy: -56.778 flat angles C4'-P-C4' energy: -53.631 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -25.059 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: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -448.091911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.091911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.091911 (E_RNA) where: Base-Base interactions energy: -255.084 where: short stacking energy: -128.802 Base-Backbone interact. energy: -0.526 local terms energy: -192.481979 where: bonds (distance) C4'-P energy: -45.029 bonds (distance) P-C4' energy: -50.341 flat angles C4'-P-C4' energy: -58.287 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -7.443 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: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -371.589000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.589000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.389000 (E_RNA) where: Base-Base interactions energy: -166.979 where: short stacking energy: -118.918 Base-Backbone interact. energy: -2.015 local terms energy: -195.394984 where: bonds (distance) C4'-P energy: -49.464 bonds (distance) P-C4' energy: -47.535 flat angles C4'-P-C4' energy: -45.113 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -25.758 Dist. restrs. and SS energy: -7.200 (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: 5 Temperature: 1.200000 Total energy: -349.079535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.079535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.879535 (E_RNA) where: Base-Base interactions energy: -161.735 where: short stacking energy: -106.503 Base-Backbone interact. energy: -0.392 local terms energy: -161.752658 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -48.507 flat angles C4'-P-C4' energy: -48.172 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -0.257 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: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -448.373688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.373688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.573688 (E_RNA) where: Base-Base interactions energy: -222.412 where: short stacking energy: -107.846 Base-Backbone interact. energy: 2.355 local terms energy: -181.516932 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -56.307 flat angles C4'-P-C4' energy: -45.783 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -13.027 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: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -275.383702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.383702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.383702 (E_RNA) where: Base-Base interactions energy: -113.273 where: short stacking energy: -83.546 Base-Backbone interact. energy: -0.505 local terms energy: -161.605687 where: bonds (distance) C4'-P energy: -41.448 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -45.922 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -5.905 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: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -358.769992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.769992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.969992 (E_RNA) where: Base-Base interactions energy: -169.304 where: short stacking energy: -93.149 Base-Backbone interact. energy: -1.043 local terms energy: -159.622611 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -52.316 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -14.562 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: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -696.211413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.211413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.411413 (E_RNA) where: Base-Base interactions energy: -415.223 where: short stacking energy: -218.203 Base-Backbone interact. energy: -1.146 local terms energy: -260.042542 where: bonds (distance) C4'-P energy: -53.983 bonds (distance) P-C4' energy: -56.393 flat angles C4'-P-C4' energy: -60.686 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -53.450 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: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -632.950639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.950639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.750639 (E_RNA) where: Base-Base interactions energy: -357.023 where: short stacking energy: -208.070 Base-Backbone interact. energy: -0.796 local terms energy: -267.931166 where: bonds (distance) C4'-P energy: -58.140 bonds (distance) P-C4' energy: -61.641 flat angles C4'-P-C4' energy: -52.013 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -59.174 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -643.498399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.498399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.698399 (E_RNA) where: Base-Base interactions energy: -374.048 where: short stacking energy: -196.882 Base-Backbone interact. energy: -0.881 local terms energy: -257.769668 where: bonds (distance) C4'-P energy: -54.352 bonds (distance) P-C4' energy: -58.015 flat angles C4'-P-C4' energy: -60.185 flat angles P-C4'-P energy: -40.478 tors. eta vs tors. theta energy: -44.740 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: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -495.596265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.596265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.796265 (E_RNA) where: Base-Base interactions energy: -243.698 where: short stacking energy: -147.441 Base-Backbone interact. energy: -1.056 local terms energy: -222.042227 where: bonds (distance) C4'-P energy: -53.811 bonds (distance) P-C4' energy: -51.078 flat angles C4'-P-C4' energy: -57.650 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -25.407 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: 6 Temperature: 1.100000 Total energy: -498.580623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.580623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.580623 (E_RNA) where: Base-Base interactions energy: -279.181 where: short stacking energy: -152.527 Base-Backbone interact. energy: -0.466 local terms energy: -218.933058 where: bonds (distance) C4'-P energy: -58.903 bonds (distance) P-C4' energy: -52.544 flat angles C4'-P-C4' energy: -51.935 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -26.463 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: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -355.195680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.195680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.195680 (E_RNA) where: Base-Base interactions energy: -175.067 where: short stacking energy: -112.640 Base-Backbone interact. energy: -2.615 local terms energy: -177.513748 where: bonds (distance) C4'-P energy: -51.179 bonds (distance) P-C4' energy: -46.265 flat angles C4'-P-C4' energy: -44.046 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -10.470 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: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -490.556695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.556695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.156695 (E_RNA) where: Base-Base interactions energy: -257.817 where: short stacking energy: -111.963 Base-Backbone interact. energy: 0.748 local terms energy: -183.087509 where: bonds (distance) C4'-P energy: -51.020 bonds (distance) P-C4' energy: -52.460 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -17.423 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: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -374.109794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.109794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.109794 (E_RNA) where: Base-Base interactions energy: -181.626 where: short stacking energy: -117.600 Base-Backbone interact. energy: 1.369 local terms energy: -166.853133 where: bonds (distance) C4'-P energy: -45.685 bonds (distance) P-C4' energy: -56.903 flat angles C4'-P-C4' energy: -37.897 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -5.727 Dist. restrs. and SS energy: -27.000 (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: 6 Temperature: 1.300000 Total energy: -392.705289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.705289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.905289 (E_RNA) where: Base-Base interactions energy: -186.472 where: short stacking energy: -90.081 Base-Backbone interact. energy: 0.185 local terms energy: -177.618226 where: bonds (distance) C4'-P energy: -46.345 bonds (distance) P-C4' energy: -43.578 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -11.486 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: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -322.468747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.468747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.668747 (E_RNA) where: Base-Base interactions energy: -160.322 where: short stacking energy: -69.599 Base-Backbone interact. energy: -1.386 local terms energy: -140.961099 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -53.577 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: 4.578 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: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -747.737796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.737796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.937796 (E_RNA) where: Base-Base interactions energy: -451.220 where: short stacking energy: -234.593 Base-Backbone interact. energy: -2.021 local terms energy: -274.697236 where: bonds (distance) C4'-P energy: -54.807 bonds (distance) P-C4' energy: -57.292 flat angles C4'-P-C4' energy: -57.779 flat angles P-C4'-P energy: -43.672 tors. eta vs tors. theta energy: -61.147 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: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -699.927767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.927767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.927767 (E_RNA) where: Base-Base interactions energy: -441.373 where: short stacking energy: -194.951 Base-Backbone interact. energy: -1.462 local terms energy: -239.092755 where: bonds (distance) C4'-P energy: -57.992 bonds (distance) P-C4' energy: -54.632 flat angles C4'-P-C4' energy: -47.365 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -46.759 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: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -639.718300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.718300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.518300 (E_RNA) where: Base-Base interactions energy: -386.740 where: short stacking energy: -204.489 Base-Backbone interact. energy: -0.488 local terms energy: -245.290530 where: bonds (distance) C4'-P energy: -48.710 bonds (distance) P-C4' energy: -52.593 flat angles C4'-P-C4' energy: -60.396 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: -7.200 (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: 7 Temperature: 1.050000 Total energy: -552.549498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.549498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.949498 (E_RNA) where: Base-Base interactions energy: -290.908 where: short stacking energy: -145.774 Base-Backbone interact. energy: 0.345 local terms energy: -222.386965 where: bonds (distance) C4'-P energy: -52.098 bonds (distance) P-C4' energy: -48.867 flat angles C4'-P-C4' energy: -59.501 flat angles P-C4'-P energy: -37.472 tors. eta vs tors. theta energy: -24.449 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: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -506.363746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.363746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.363746 (E_RNA) where: Base-Base interactions energy: -289.150 where: short stacking energy: -168.993 Base-Backbone interact. energy: -1.119 local terms energy: -216.094318 where: bonds (distance) C4'-P energy: -49.300 bonds (distance) P-C4' energy: -54.306 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -38.467 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: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -541.212264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.212264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.612264 (E_RNA) where: Base-Base interactions energy: -280.846 where: short stacking energy: -156.366 Base-Backbone interact. energy: -1.852 local terms energy: -209.915042 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -50.513 flat angles C4'-P-C4' energy: -40.280 flat angles P-C4'-P energy: -38.360 tors. eta vs tors. theta energy: -39.078 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: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -316.808061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.808061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.808061 (E_RNA) where: Base-Base interactions energy: -150.429 where: short stacking energy: -112.157 Base-Backbone interact. energy: -1.186 local terms energy: -165.192332 where: bonds (distance) C4'-P energy: -38.141 bonds (distance) P-C4' energy: -50.522 flat angles C4'-P-C4' energy: -44.291 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -0.252 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: 7 Temperature: 1.250000 Total energy: -421.970717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.970717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.170717 (E_RNA) where: Base-Base interactions energy: -209.630 where: short stacking energy: -120.222 Base-Backbone interact. energy: -0.745 local terms energy: -182.795473 where: bonds (distance) C4'-P energy: -48.400 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -14.147 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: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -378.503715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.503715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.303715 (E_RNA) where: Base-Base interactions energy: -179.539 where: short stacking energy: -97.417 Base-Backbone interact. energy: -0.317 local terms energy: -146.447735 where: bonds (distance) C4'-P energy: -40.576 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -49.637 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: 2.561 Dist. restrs. and SS energy: -52.200 (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: 7 Temperature: 1.350000 Total energy: -398.359496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.359496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.959496 (E_RNA) where: Base-Base interactions energy: -194.953 where: short stacking energy: -114.615 Base-Backbone interact. energy: 2.428 local terms energy: -155.434850 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -48.193 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -17.634 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: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -761.872162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.872162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.072162 (E_RNA) where: Base-Base interactions energy: -484.690 where: short stacking energy: -235.451 Base-Backbone interact. energy: -0.845 local terms energy: -247.537237 where: bonds (distance) C4'-P energy: -46.868 bonds (distance) P-C4' energy: -53.246 flat angles C4'-P-C4' energy: -54.838 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -59.180 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: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -699.559850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.559850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.159850 (E_RNA) where: Base-Base interactions energy: -444.775 where: short stacking energy: -193.781 Base-Backbone interact. energy: -1.446 local terms energy: -238.938863 where: bonds (distance) C4'-P energy: -50.541 bonds (distance) P-C4' energy: -47.333 flat angles C4'-P-C4' energy: -55.983 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -49.384 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: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -641.719511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.719511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.519511 (E_RNA) where: Base-Base interactions energy: -390.886 where: short stacking energy: -193.817 Base-Backbone interact. energy: 1.362 local terms energy: -244.995844 where: bonds (distance) C4'-P energy: -54.412 bonds (distance) P-C4' energy: -49.996 flat angles C4'-P-C4' energy: -51.102 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -54.436 Dist. restrs. and SS energy: -7.200 (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: 8 Temperature: 1.050000 Total energy: -601.255446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.255446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.255446 (E_RNA) where: Base-Base interactions energy: -339.785 where: short stacking energy: -158.234 Base-Backbone interact. energy: -2.035 local terms energy: -205.434735 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -58.429 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -32.659 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: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -570.615722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.615722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.015722 (E_RNA) where: Base-Base interactions energy: -291.060 where: short stacking energy: -152.402 Base-Backbone interact. energy: -0.663 local terms energy: -203.292697 where: bonds (distance) C4'-P energy: -50.109 bonds (distance) P-C4' energy: -51.622 flat angles C4'-P-C4' energy: -46.726 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -24.538 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: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -501.044557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.044557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.044557 (E_RNA) where: Base-Base interactions energy: -300.195 where: short stacking energy: -171.806 Base-Backbone interact. energy: -1.135 local terms energy: -199.714239 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -49.931 flat angles C4'-P-C4' energy: -55.114 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -40.408 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: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -502.126174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.126174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.326174 (E_RNA) where: Base-Base interactions energy: -274.178 where: short stacking energy: -136.408 Base-Backbone interact. energy: -0.273 local terms energy: -198.875206 where: bonds (distance) C4'-P energy: -51.993 bonds (distance) P-C4' energy: -48.089 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -27.167 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: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -273.358143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.358143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.958143 (E_RNA) where: Base-Base interactions energy: -116.219 where: short stacking energy: -77.223 Base-Backbone interact. energy: 2.093 local terms energy: -144.831674 where: bonds (distance) C4'-P energy: -41.137 bonds (distance) P-C4' energy: -37.890 flat angles C4'-P-C4' energy: -40.792 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -1.802 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: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -478.856476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.856476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.256476 (E_RNA) where: Base-Base interactions energy: -234.958 where: short stacking energy: -116.244 Base-Backbone interact. energy: 4.587 local terms energy: -190.886014 where: bonds (distance) C4'-P energy: -45.713 bonds (distance) P-C4' energy: -49.156 flat angles C4'-P-C4' energy: -45.219 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -23.652 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: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -350.204320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.204320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.204320 (E_RNA) where: Base-Base interactions energy: -162.216 where: short stacking energy: -82.970 Base-Backbone interact. energy: -0.775 local terms energy: -151.212896 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -4.175 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: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -783.225201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.225201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.625201 (E_RNA) where: Base-Base interactions energy: -487.627 where: short stacking energy: -219.747 Base-Backbone interact. energy: -1.018 local terms energy: -263.980053 where: bonds (distance) C4'-P energy: -58.418 bonds (distance) P-C4' energy: -59.594 flat angles C4'-P-C4' energy: -49.405 flat angles P-C4'-P energy: -35.870 tors. eta vs tors. theta energy: -60.694 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: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -688.992893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.992893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.792893 (E_RNA) where: Base-Base interactions energy: -417.648 where: short stacking energy: -249.396 Base-Backbone interact. energy: -0.768 local terms energy: -263.377253 where: bonds (distance) C4'-P energy: -51.142 bonds (distance) P-C4' energy: -60.275 flat angles C4'-P-C4' energy: -60.572 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -62.995 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -699.292564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.292564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.092564 (E_RNA) where: Base-Base interactions energy: -425.659 where: short stacking energy: -204.042 Base-Backbone interact. energy: -1.720 local terms energy: -255.713964 where: bonds (distance) C4'-P energy: -54.286 bonds (distance) P-C4' energy: -58.537 flat angles C4'-P-C4' energy: -58.023 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -54.408 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: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -676.286366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.286366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.686366 (E_RNA) where: Base-Base interactions energy: -385.163 where: short stacking energy: -170.955 Base-Backbone interact. energy: 1.196 local terms energy: -243.719412 where: bonds (distance) C4'-P energy: -58.130 bonds (distance) P-C4' energy: -54.285 flat angles C4'-P-C4' energy: -58.383 flat angles P-C4'-P energy: -35.528 tors. eta vs tors. theta energy: -37.393 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: 5, replica: 10 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -682.033302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.033302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.433302 (E_RNA) where: Base-Base interactions energy: -365.567 where: short stacking energy: -170.508 Base-Backbone interact. energy: -0.417 local terms energy: -222.449144 where: bonds (distance) C4'-P energy: -51.465 bonds (distance) P-C4' energy: -51.996 flat angles C4'-P-C4' energy: -46.828 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -44.075 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: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -502.218184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.218184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.618184 (E_RNA) where: Base-Base interactions energy: -272.698 where: short stacking energy: -151.232 Base-Backbone interact. energy: -0.314 local terms energy: -216.605727 where: bonds (distance) C4'-P energy: -52.014 bonds (distance) P-C4' energy: -51.217 flat angles C4'-P-C4' energy: -49.416 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -41.129 Dist. restrs. and SS energy: -12.600 (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: 9 Temperature: 1.200000 Total energy: -505.738371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.738371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.738371 (E_RNA) where: Base-Base interactions energy: -285.729 where: short stacking energy: -128.862 Base-Backbone interact. energy: 1.386 local terms energy: -185.395026 where: bonds (distance) C4'-P energy: -48.209 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -38.876 flat angles P-C4'-P energy: -40.370 tors. eta vs tors. theta energy: -13.982 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: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -523.450437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.450437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.450437 (E_RNA) where: Base-Base interactions energy: -262.005 where: short stacking energy: -127.344 Base-Backbone interact. energy: 0.458 local terms energy: -189.903822 where: bonds (distance) C4'-P energy: -43.570 bonds (distance) P-C4' energy: -38.601 flat angles C4'-P-C4' energy: -53.663 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -28.919 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: 9, replica: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -362.987335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.987335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.987335 (E_RNA) where: Base-Base interactions energy: -155.437 where: short stacking energy: -79.355 Base-Backbone interact. energy: -1.002 local terms energy: -161.548367 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -53.674 flat angles C4'-P-C4' energy: -45.824 flat angles P-C4'-P energy: -31.274 tors. eta vs tors. theta energy: -0.326 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: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -365.243734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.243734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.243734 (E_RNA) where: Base-Base interactions energy: -157.179 where: short stacking energy: -79.083 Base-Backbone interact. energy: 1.838 local terms energy: -164.902280 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -59.958 flat angles C4'-P-C4' energy: -50.627 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: 3.273 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: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -777.081633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.081633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.281633 (E_RNA) where: Base-Base interactions energy: -487.304 where: short stacking energy: -240.807 Base-Backbone interact. energy: -0.698 local terms energy: -260.279634 where: bonds (distance) C4'-P energy: -54.080 bonds (distance) P-C4' energy: -55.357 flat angles C4'-P-C4' energy: -54.782 flat angles P-C4'-P energy: -33.922 tors. eta vs tors. theta energy: -62.138 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: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -663.061368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.061368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.861368 (E_RNA) where: Base-Base interactions energy: -384.835 where: short stacking energy: -224.972 Base-Backbone interact. energy: -0.843 local terms energy: -270.183527 where: bonds (distance) C4'-P energy: -48.683 bonds (distance) P-C4' energy: -52.681 flat angles C4'-P-C4' energy: -60.806 flat angles P-C4'-P energy: -41.147 tors. eta vs tors. theta energy: -66.867 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -706.155595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.155595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.955595 (E_RNA) where: Base-Base interactions energy: -421.580 where: short stacking energy: -205.233 Base-Backbone interact. energy: -3.054 local terms energy: -256.320964 where: bonds (distance) C4'-P energy: -54.184 bonds (distance) P-C4' energy: -52.476 flat angles C4'-P-C4' energy: -57.205 flat angles P-C4'-P energy: -40.691 tors. eta vs tors. theta energy: -51.765 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: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -656.649498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.649498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.849498 (E_RNA) where: Base-Base interactions energy: -358.364 where: short stacking energy: -160.583 Base-Backbone interact. energy: -3.534 local terms energy: -229.951395 where: bonds (distance) C4'-P energy: -56.775 bonds (distance) P-C4' energy: -56.449 flat angles C4'-P-C4' energy: -52.978 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -36.696 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: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -725.694227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.694227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.694227 (E_RNA) where: Base-Base interactions energy: -403.926 where: short stacking energy: -196.391 Base-Backbone interact. energy: -0.559 local terms energy: -231.209388 where: bonds (distance) C4'-P energy: -48.338 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -52.910 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -54.969 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: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -593.875936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.875936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.075936 (E_RNA) where: Base-Base interactions energy: -346.607 where: short stacking energy: -169.522 Base-Backbone interact. energy: 1.465 local terms energy: -219.934487 where: bonds (distance) C4'-P energy: -42.815 bonds (distance) P-C4' energy: -52.826 flat angles C4'-P-C4' energy: -53.125 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -36.840 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: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -484.819586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.819586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.219586 (E_RNA) where: Base-Base interactions energy: -273.381 where: short stacking energy: -123.097 Base-Backbone interact. energy: 0.908 local terms energy: -181.746027 where: bonds (distance) C4'-P energy: -46.555 bonds (distance) P-C4' energy: -47.667 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -18.303 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: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -527.773545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.773545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.573545 (E_RNA) where: Base-Base interactions energy: -277.655 where: short stacking energy: -138.522 Base-Backbone interact. energy: -1.530 local terms energy: -178.388372 where: bonds (distance) C4'-P energy: -46.680 bonds (distance) P-C4' energy: -45.561 flat angles C4'-P-C4' energy: -39.920 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -17.237 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: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -447.259737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.259737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.859737 (E_RNA) where: Base-Base interactions energy: -205.404 where: short stacking energy: -81.948 Base-Backbone interact. energy: 0.309 local terms energy: -182.764365 where: bonds (distance) C4'-P energy: -45.655 bonds (distance) P-C4' energy: -54.411 flat angles C4'-P-C4' energy: -39.824 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -21.060 Dist. restrs. and SS energy: -59.400 (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: 10 Temperature: 1.350000 Total energy: -416.087510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.087510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.887510 (E_RNA) where: Base-Base interactions energy: -186.206 where: short stacking energy: -94.761 Base-Backbone interact. energy: 1.375 local terms energy: -170.057065 where: bonds (distance) C4'-P energy: -50.640 bonds (distance) P-C4' energy: -43.535 flat angles C4'-P-C4' energy: -43.370 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -8.733 Dist. restrs. and SS energy: -61.200 (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: 11 Temperature: 0.900000 Total energy: -801.879565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.879565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.879565 (E_RNA) where: Base-Base interactions energy: -506.872 where: short stacking energy: -258.817 Base-Backbone interact. energy: -0.628 local terms energy: -276.380309 where: bonds (distance) C4'-P energy: -57.369 bonds (distance) P-C4' energy: -59.895 flat angles C4'-P-C4' energy: -61.200 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -66.242 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: 11 Temperature: 0.950000 Total energy: -702.510961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.510961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.310961 (E_RNA) where: Base-Base interactions energy: -425.336 where: short stacking energy: -203.205 Base-Backbone interact. energy: -1.674 local terms energy: -250.300791 where: bonds (distance) C4'-P energy: -55.932 bonds (distance) P-C4' energy: -57.230 flat angles C4'-P-C4' energy: -60.327 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -50.337 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: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -692.071193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.071193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.871193 (E_RNA) where: Base-Base interactions energy: -416.852 where: short stacking energy: -206.333 Base-Backbone interact. energy: -0.129 local terms energy: -267.890436 where: bonds (distance) C4'-P energy: -56.652 bonds (distance) P-C4' energy: -59.254 flat angles C4'-P-C4' energy: -58.354 flat angles P-C4'-P energy: -38.226 tors. eta vs tors. theta energy: -55.405 Dist. restrs. and SS energy: -7.200 (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: 11 Temperature: 1.050000 Total energy: -788.781381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.781381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.181381 (E_RNA) where: Base-Base interactions energy: -442.513 where: short stacking energy: -191.588 Base-Backbone interact. energy: -0.439 local terms energy: -252.229451 where: bonds (distance) C4'-P energy: -55.843 bonds (distance) P-C4' energy: -52.689 flat angles C4'-P-C4' energy: -48.455 flat angles P-C4'-P energy: -38.885 tors. eta vs tors. theta energy: -56.357 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: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -658.549942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.549942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.549942 (E_RNA) where: Base-Base interactions energy: -401.068 where: short stacking energy: -186.971 Base-Backbone interact. energy: 0.616 local terms energy: -195.098069 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -47.768 flat angles C4'-P-C4' energy: -49.903 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -38.027 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: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -555.849270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.849270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.849270 (E_RNA) where: Base-Base interactions energy: -322.469 where: short stacking energy: -173.250 Base-Backbone interact. energy: 1.462 local terms energy: -207.842628 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -51.464 flat angles C4'-P-C4' energy: -46.558 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -29.952 Dist. restrs. and SS energy: -27.000 (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: 11 Temperature: 1.200000 Total energy: -489.058239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.058239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.258239 (E_RNA) where: Base-Base interactions energy: -254.256 where: short stacking energy: -113.379 Base-Backbone interact. energy: 0.447 local terms energy: -179.449615 where: bonds (distance) C4'-P energy: -49.416 bonds (distance) P-C4' energy: -46.485 flat angles C4'-P-C4' energy: -49.345 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -10.964 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: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -558.336538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.336538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.936538 (E_RNA) where: Base-Base interactions energy: -300.010 where: short stacking energy: -147.183 Base-Backbone interact. energy: 4.179 local terms energy: -185.105415 where: bonds (distance) C4'-P energy: -43.172 bonds (distance) P-C4' energy: -51.738 flat angles C4'-P-C4' energy: -46.030 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -19.601 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: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -520.378298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.378298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.578298 (E_RNA) where: Base-Base interactions energy: -274.810 where: short stacking energy: -113.025 Base-Backbone interact. energy: -1.309 local terms energy: -179.459321 where: bonds (distance) C4'-P energy: -53.396 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -51.977 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -9.680 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: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -551.657500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.657500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.457500 (E_RNA) where: Base-Base interactions energy: -286.473 where: short stacking energy: -131.322 Base-Backbone interact. energy: -0.634 local terms energy: -176.350448 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -34.301 tors. eta vs tors. theta energy: -16.092 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: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -781.872540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.872540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.472540 (E_RNA) where: Base-Base interactions energy: -494.241 where: short stacking energy: -236.978 Base-Backbone interact. energy: 0.090 local terms energy: -264.321707 where: bonds (distance) C4'-P energy: -51.123 bonds (distance) P-C4' energy: -53.220 flat angles C4'-P-C4' energy: -59.010 flat angles P-C4'-P energy: -39.231 tors. eta vs tors. theta energy: -61.737 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: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -681.361613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.361613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.161613 (E_RNA) where: Base-Base interactions energy: -409.506 where: short stacking energy: -170.541 Base-Backbone interact. energy: -1.680 local terms energy: -244.975580 where: bonds (distance) C4'-P energy: -51.171 bonds (distance) P-C4' energy: -53.602 flat angles C4'-P-C4' energy: -59.558 flat angles P-C4'-P energy: -36.543 tors. eta vs tors. theta energy: -44.101 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: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -803.042778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.042778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.842778 (E_RNA) where: Base-Base interactions energy: -459.149 where: short stacking energy: -216.704 Base-Backbone interact. energy: -1.936 local terms energy: -253.757861 where: bonds (distance) C4'-P energy: -50.277 bonds (distance) P-C4' energy: -52.747 flat angles C4'-P-C4' energy: -55.813 flat angles P-C4'-P energy: -33.354 tors. eta vs tors. theta energy: -61.568 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: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -640.997550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.997550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.797550 (E_RNA) where: Base-Base interactions energy: -397.708 where: short stacking energy: -215.338 Base-Backbone interact. energy: -0.813 local terms energy: -235.276738 where: bonds (distance) C4'-P energy: -45.973 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -51.850 flat angles P-C4'-P energy: -44.008 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: -7.200 (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: 12 Temperature: 1.100000 Total energy: -635.775974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.775974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.975974 (E_RNA) where: Base-Base interactions energy: -372.764 where: short stacking energy: -175.372 Base-Backbone interact. energy: 0.895 local terms energy: -208.106997 where: bonds (distance) C4'-P energy: -51.343 bonds (distance) P-C4' energy: -51.912 flat angles C4'-P-C4' energy: -45.006 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -26.346 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: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -601.454217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.454217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.654217 (E_RNA) where: Base-Base interactions energy: -358.089 where: short stacking energy: -178.464 Base-Backbone interact. energy: 1.317 local terms energy: -215.882360 where: bonds (distance) C4'-P energy: -51.855 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -48.722 flat angles P-C4'-P energy: -37.128 tors. eta vs tors. theta energy: -31.011 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: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -557.379838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.379838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.179838 (E_RNA) where: Base-Base interactions energy: -288.132 where: short stacking energy: -145.830 Base-Backbone interact. energy: -1.689 local terms energy: -197.358458 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -55.960 flat angles C4'-P-C4' energy: -44.131 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -27.489 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: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -480.167939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.167939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.567939 (E_RNA) where: Base-Base interactions energy: -232.713 where: short stacking energy: -108.397 Base-Backbone interact. energy: -2.213 local terms energy: -196.642446 where: bonds (distance) C4'-P energy: -54.526 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -49.381 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -20.993 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: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -550.191106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.191106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.391106 (E_RNA) where: Base-Base interactions energy: -292.101 where: short stacking energy: -133.577 Base-Backbone interact. energy: -0.020 local terms energy: -166.270508 where: bonds (distance) C4'-P energy: -48.705 bonds (distance) P-C4' energy: -50.690 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -16.348 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: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -545.436638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.436638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.036638 (E_RNA) where: Base-Base interactions energy: -294.769 where: short stacking energy: -127.479 Base-Backbone interact. energy: 3.451 local terms energy: -185.718446 where: bonds (distance) C4'-P energy: -50.072 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -38.384 flat angles P-C4'-P energy: -35.879 tors. eta vs tors. theta energy: -16.467 Dist. restrs. and SS energy: -68.400 (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: 13 Temperature: 0.900000 Total energy: -780.695587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.695587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.695587 (E_RNA) where: Base-Base interactions energy: -498.870 where: short stacking energy: -221.426 Base-Backbone interact. energy: -1.614 local terms energy: -253.210769 where: bonds (distance) C4'-P energy: -52.642 bonds (distance) P-C4' energy: -57.795 flat angles C4'-P-C4' energy: -48.524 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -60.046 Dist. restrs. and SS energy: -27.000 (S_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: 13 Temperature: 0.950000 Total energy: -833.477528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.477528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.677528 (E_RNA) where: Base-Base interactions energy: -478.642 where: short stacking energy: -225.988 Base-Backbone interact. energy: -1.698 local terms energy: -261.337839 where: bonds (distance) C4'-P energy: -40.081 bonds (distance) P-C4' energy: -54.183 flat angles C4'-P-C4' energy: -60.233 flat angles P-C4'-P energy: -39.616 tors. eta vs tors. theta energy: -67.225 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: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -689.101167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.101167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.501167 (E_RNA) where: Base-Base interactions energy: -408.745 where: short stacking energy: -181.919 Base-Backbone interact. energy: -0.336 local terms energy: -258.420284 where: bonds (distance) C4'-P energy: -57.673 bonds (distance) P-C4' energy: -62.285 flat angles C4'-P-C4' energy: -53.957 flat angles P-C4'-P energy: -40.592 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: -21.600 (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: 13 Temperature: 1.050000 Total energy: -624.514782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.514782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.514782 (E_RNA) where: Base-Base interactions energy: -350.790 where: short stacking energy: -178.053 Base-Backbone interact. energy: 1.594 local terms energy: -212.318945 where: bonds (distance) C4'-P energy: -45.287 bonds (distance) P-C4' energy: -51.553 flat angles C4'-P-C4' energy: -54.403 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -38.045 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: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -583.061666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.061666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.461666 (E_RNA) where: Base-Base interactions energy: -331.238 where: short stacking energy: -173.477 Base-Backbone interact. energy: 0.120 local terms energy: -239.344105 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -61.307 flat angles C4'-P-C4' energy: -49.839 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -52.322 Dist. restrs. and SS energy: -12.600 (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: 13 Temperature: 1.150000 Total energy: -601.744933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.744933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.544933 (E_RNA) where: Base-Base interactions energy: -352.031 where: short stacking energy: -170.352 Base-Backbone interact. energy: -3.595 local terms energy: -220.918771 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -58.255 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -44.899 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: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -583.534192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.534192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.334192 (E_RNA) where: Base-Base interactions energy: -317.104 where: short stacking energy: -140.053 Base-Backbone interact. energy: -1.124 local terms energy: -186.106499 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -46.630 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -28.598 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: 13 Temperature: 1.250000 Total energy: -600.911561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.911561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.311561 (E_RNA) where: Base-Base interactions energy: -315.080 where: short stacking energy: -160.430 Base-Backbone interact. energy: 4.552 local terms energy: -196.783081 where: bonds (distance) C4'-P energy: -40.902 bonds (distance) P-C4' energy: -34.977 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -38.875 tors. eta vs tors. theta energy: -36.868 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: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -484.011758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.011758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.411758 (E_RNA) where: Base-Base interactions energy: -269.876 where: short stacking energy: -126.955 Base-Backbone interact. energy: 2.650 local terms energy: -159.186292 where: bonds (distance) C4'-P energy: -37.918 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -17.803 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: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -511.999551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.999551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.399551 (E_RNA) where: Base-Base interactions energy: -263.802 where: short stacking energy: -123.172 Base-Backbone interact. energy: -1.024 local terms energy: -171.573979 where: bonds (distance) C4'-P energy: -47.096 bonds (distance) P-C4' energy: -55.295 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -7.992 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: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -856.154881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.154881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.554881 (E_RNA) where: Base-Base interactions energy: -483.154 where: short stacking energy: -216.655 Base-Backbone interact. energy: -2.956 local terms energy: -276.444866 where: bonds (distance) C4'-P energy: -65.229 bonds (distance) P-C4' energy: -52.567 flat angles C4'-P-C4' energy: -64.628 flat angles P-C4'-P energy: -40.524 tors. eta vs tors. theta energy: -53.498 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: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -742.720743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.720743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.120743 (E_RNA) where: Base-Base interactions energy: -463.708 where: short stacking energy: -226.679 Base-Backbone interact. energy: -0.213 local terms energy: -257.199919 where: bonds (distance) C4'-P energy: -55.925 bonds (distance) P-C4' energy: -55.391 flat angles C4'-P-C4' energy: -52.525 flat angles P-C4'-P energy: -35.143 tors. eta vs tors. theta energy: -58.217 Dist. restrs. and SS energy: -21.600 (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: 14 Temperature: 1.000000 Total energy: -656.532342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.532342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.532342 (E_RNA) where: Base-Base interactions energy: -366.019 where: short stacking energy: -177.453 Base-Backbone interact. energy: 1.238 local terms energy: -228.751591 where: bonds (distance) C4'-P energy: -56.288 bonds (distance) P-C4' energy: -46.761 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: -41.945 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: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -637.489648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.489648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.889648 (E_RNA) where: Base-Base interactions energy: -386.893 where: short stacking energy: -171.308 Base-Backbone interact. energy: -1.410 local terms energy: -227.586403 where: bonds (distance) C4'-P energy: -51.625 bonds (distance) P-C4' energy: -56.212 flat angles C4'-P-C4' energy: -54.905 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -33.088 Dist. restrs. and SS energy: -21.600 (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: 14 Temperature: 1.100000 Total energy: -629.476911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.476911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.676911 (E_RNA) where: Base-Base interactions energy: -395.581 where: short stacking energy: -190.199 Base-Backbone interact. energy: -0.227 local terms energy: -222.868937 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -46.216 flat angles C4'-P-C4' energy: -45.138 flat angles P-C4'-P energy: -34.030 tors. eta vs tors. theta energy: -50.779 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: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -609.731090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.731090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.931090 (E_RNA) where: Base-Base interactions energy: -376.757 where: short stacking energy: -170.120 Base-Backbone interact. energy: -0.549 local terms energy: -203.624611 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -50.271 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -40.795 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: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -616.703211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.703211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.103211 (E_RNA) where: Base-Base interactions energy: -333.436 where: short stacking energy: -143.119 Base-Backbone interact. energy: 1.517 local terms energy: -191.183708 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -50.624 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -39.181 tors. eta vs tors. theta energy: -21.674 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: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -567.186546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.186546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.386546 (E_RNA) where: Base-Base interactions energy: -294.659 where: short stacking energy: -158.035 Base-Backbone interact. energy: -1.231 local terms energy: -197.496376 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -38.910 flat angles P-C4'-P energy: -39.235 tors. eta vs tors. theta energy: -35.654 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: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -580.889143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.889143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.089143 (E_RNA) where: Base-Base interactions energy: -303.490 where: short stacking energy: -115.093 Base-Backbone interact. energy: 1.693 local terms energy: -187.292278 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -56.354 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -11.978 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: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -413.716339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.716339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.116339 (E_RNA) where: Base-Base interactions energy: -206.990 where: short stacking energy: -83.583 Base-Backbone interact. energy: 0.358 local terms energy: -149.483649 where: bonds (distance) C4'-P energy: -39.167 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: 3.408 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: 15 Temperature: 0.900000 Total energy: -895.018602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.018602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.418602 (E_RNA) where: Base-Base interactions energy: -525.656 where: short stacking energy: -225.416 Base-Backbone interact. energy: -0.786 local terms energy: -274.976347 where: bonds (distance) C4'-P energy: -48.679 bonds (distance) P-C4' energy: -57.873 flat angles C4'-P-C4' energy: -64.099 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -70.092 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: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -754.125900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.125900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.925900 (E_RNA) where: Base-Base interactions energy: -461.727 where: short stacking energy: -229.803 Base-Backbone interact. energy: -0.784 local terms energy: -266.414701 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -58.432 flat angles C4'-P-C4' energy: -54.997 flat angles P-C4'-P energy: -38.736 tors. eta vs tors. theta energy: -67.135 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: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -669.326766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.326766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.126766 (E_RNA) where: Base-Base interactions energy: -374.678 where: short stacking energy: -187.450 Base-Backbone interact. energy: -0.634 local terms energy: -223.814470 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -50.945 flat angles C4'-P-C4' energy: -53.814 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -43.298 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: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -655.348562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.348562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.148562 (E_RNA) where: Base-Base interactions energy: -425.757 where: short stacking energy: -163.663 Base-Backbone interact. energy: 0.629 local terms energy: -214.020594 where: bonds (distance) C4'-P energy: -48.935 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -56.112 flat angles P-C4'-P energy: -31.842 tors. eta vs tors. theta energy: -31.887 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: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -646.101794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.101794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.501794 (E_RNA) where: Base-Base interactions energy: -407.026 where: short stacking energy: -195.727 Base-Backbone interact. energy: 0.485 local terms energy: -226.961101 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -59.579 flat angles C4'-P-C4' energy: -49.994 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: -12.600 (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: 15 Temperature: 1.150000 Total energy: -612.804596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.804596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.004596 (E_RNA) where: Base-Base interactions energy: -371.729 where: short stacking energy: -169.106 Base-Backbone interact. energy: -0.254 local terms energy: -212.021353 where: bonds (distance) C4'-P energy: -51.776 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -55.517 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -38.190 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: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -684.485630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.485630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.685630 (E_RNA) where: Base-Base interactions energy: -387.154 where: short stacking energy: -179.263 Base-Backbone interact. energy: 0.417 local terms energy: -205.949015 where: bonds (distance) C4'-P energy: -50.608 bonds (distance) P-C4' energy: -53.716 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -35.334 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: 8, replica: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -659.246083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.246083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.446083 (E_RNA) where: Base-Base interactions energy: -382.842 where: short stacking energy: -165.742 Base-Backbone interact. energy: 0.725 local terms energy: -185.329933 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -42.485 flat angles P-C4'-P energy: -34.849 tors. eta vs tors. theta energy: -36.718 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: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -517.331073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.331073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.931073 (E_RNA) where: Base-Base interactions energy: -283.292 where: short stacking energy: -149.862 Base-Backbone interact. energy: 4.989 local terms energy: -170.628259 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -51.385 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -23.072 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -447.029725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.029725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.229725 (E_RNA) where: Base-Base interactions energy: -240.766 where: short stacking energy: -104.719 Base-Backbone interact. energy: 0.225 local terms energy: -150.688641 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -41.745 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -16.240 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: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -907.921132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.921132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.321132 (E_RNA) where: Base-Base interactions energy: -546.190 where: short stacking energy: -260.988 Base-Backbone interact. energy: -0.507 local terms energy: -267.624377 where: bonds (distance) C4'-P energy: -50.415 bonds (distance) P-C4' energy: -59.519 flat angles C4'-P-C4' energy: -56.688 flat angles P-C4'-P energy: -35.320 tors. eta vs tors. theta energy: -65.682 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: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -783.620252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.620252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.220252 (E_RNA) where: Base-Base interactions energy: -489.710 where: short stacking energy: -218.521 Base-Backbone interact. energy: -1.087 local terms energy: -251.423468 where: bonds (distance) C4'-P energy: -50.872 bonds (distance) P-C4' energy: -56.089 flat angles C4'-P-C4' energy: -48.073 flat angles P-C4'-P energy: -39.740 tors. eta vs tors. theta energy: -56.650 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: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -706.173306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.173306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.573306 (E_RNA) where: Base-Base interactions energy: -433.660 where: short stacking energy: -189.376 Base-Backbone interact. energy: -2.771 local terms energy: -239.142322 where: bonds (distance) C4'-P energy: -56.070 bonds (distance) P-C4' energy: -54.809 flat angles C4'-P-C4' energy: -49.988 flat angles P-C4'-P energy: -32.246 tors. eta vs tors. theta energy: -46.029 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: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -641.417199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.417199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.617199 (E_RNA) where: Base-Base interactions energy: -347.401 where: short stacking energy: -155.747 Base-Backbone interact. energy: 0.317 local terms energy: -229.532340 where: bonds (distance) C4'-P energy: -55.667 bonds (distance) P-C4' energy: -57.304 flat angles C4'-P-C4' energy: -48.127 flat angles P-C4'-P energy: -38.991 tors. eta vs tors. theta energy: -29.444 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: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -607.049910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.049910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.249910 (E_RNA) where: Base-Base interactions energy: -374.814 where: short stacking energy: -191.304 Base-Backbone interact. energy: -0.767 local terms energy: -220.668870 where: bonds (distance) C4'-P energy: -42.865 bonds (distance) P-C4' energy: -53.997 flat angles C4'-P-C4' energy: -53.264 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -50.361 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: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -560.049702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.049702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.249702 (E_RNA) where: Base-Base interactions energy: -305.306 where: short stacking energy: -152.042 Base-Backbone interact. energy: -0.515 local terms energy: -225.428566 where: bonds (distance) C4'-P energy: -55.246 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -50.606 flat angles P-C4'-P energy: -41.369 tors. eta vs tors. theta energy: -35.553 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: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -702.518355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.518355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.518355 (E_RNA) where: Base-Base interactions energy: -395.604 where: short stacking energy: -182.013 Base-Backbone interact. energy: -0.990 local terms energy: -215.924007 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -55.423 flat angles C4'-P-C4' energy: -53.535 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -50.275 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: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -670.466630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.466630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.666630 (E_RNA) where: Base-Base interactions energy: -371.326 where: short stacking energy: -136.730 Base-Backbone interact. energy: -0.927 local terms energy: -206.413885 where: bonds (distance) C4'-P energy: -50.528 bonds (distance) P-C4' energy: -45.512 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -38.590 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: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -511.987805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.987805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.187805 (E_RNA) where: Base-Base interactions energy: -265.641 where: short stacking energy: -135.702 Base-Backbone interact. energy: -0.754 local terms energy: -180.792580 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -50.706 flat angles C4'-P-C4' energy: -38.414 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -31.462 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: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -418.451252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.451252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.851252 (E_RNA) where: Base-Base interactions energy: -200.063 where: short stacking energy: -94.735 Base-Backbone interact. energy: 0.670 local terms energy: -161.458893 where: bonds (distance) C4'-P energy: -41.946 bonds (distance) P-C4' energy: -45.754 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -5.180 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: 17 Temperature: 0.900000 Total energy: -893.234807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.234807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.634807 (E_RNA) where: Base-Base interactions energy: -525.600 where: short stacking energy: -234.387 Base-Backbone interact. energy: -1.239 local terms energy: -272.796266 where: bonds (distance) C4'-P energy: -57.435 bonds (distance) P-C4' energy: -59.761 flat angles C4'-P-C4' energy: -55.514 flat angles P-C4'-P energy: -37.793 tors. eta vs tors. theta energy: -62.293 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: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -804.093105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.093105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.693105 (E_RNA) where: Base-Base interactions energy: -483.686 where: short stacking energy: -232.708 Base-Backbone interact. energy: -0.012 local terms energy: -278.995262 where: bonds (distance) C4'-P energy: -53.266 bonds (distance) P-C4' energy: -54.814 flat angles C4'-P-C4' energy: -58.851 flat angles P-C4'-P energy: -40.788 tors. eta vs tors. theta energy: -71.277 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: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -683.316610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.316610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.316610 (E_RNA) where: Base-Base interactions energy: -420.444 where: short stacking energy: -192.117 Base-Backbone interact. energy: -3.097 local terms energy: -232.775247 where: bonds (distance) C4'-P energy: -52.226 bonds (distance) P-C4' energy: -53.587 flat angles C4'-P-C4' energy: -57.661 flat angles P-C4'-P energy: -31.475 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -695.431365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.431365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.831365 (E_RNA) where: Base-Base interactions energy: -430.848 where: short stacking energy: -215.621 Base-Backbone interact. energy: 1.262 local terms energy: -244.244879 where: bonds (distance) C4'-P energy: -53.386 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -54.066 flat angles P-C4'-P energy: -38.078 tors. eta vs tors. theta energy: -54.244 Dist. restrs. and SS energy: -21.600 (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: 17 Temperature: 1.100000 Total energy: -631.177495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.177495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.577495 (E_RNA) where: Base-Base interactions energy: -354.620 where: short stacking energy: -168.718 Base-Backbone interact. energy: 4.114 local terms energy: -214.071760 where: bonds (distance) C4'-P energy: -48.851 bonds (distance) P-C4' energy: -50.985 flat angles C4'-P-C4' energy: -53.588 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -30.519 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: 6, replica: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -755.062958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.062958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.262958 (E_RNA) where: Base-Base interactions energy: -435.583 where: short stacking energy: -201.570 Base-Backbone interact. energy: -1.112 local terms energy: -226.567745 where: bonds (distance) C4'-P energy: -43.976 bonds (distance) P-C4' energy: -43.528 flat angles C4'-P-C4' energy: -48.077 flat angles P-C4'-P energy: -42.998 tors. eta vs tors. theta energy: -47.989 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: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -570.303772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.303772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.303772 (E_RNA) where: Base-Base interactions energy: -333.754 where: short stacking energy: -169.684 Base-Backbone interact. energy: -0.760 local terms energy: -208.789436 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -47.954 flat angles C4'-P-C4' energy: -57.372 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -33.567 Dist. restrs. and SS energy: -27.000 (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: 17 Temperature: 1.250000 Total energy: -692.154657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.154657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.354657 (E_RNA) where: Base-Base interactions energy: -394.544 where: short stacking energy: -180.122 Base-Backbone interact. energy: -0.504 local terms energy: -205.306228 where: bonds (distance) C4'-P energy: -48.996 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -46.957 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -37.257 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: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -569.338485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.338485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.538485 (E_RNA) where: Base-Base interactions energy: -317.002 where: short stacking energy: -137.009 Base-Backbone interact. energy: -0.533 local terms energy: -178.002832 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -40.164 flat angles P-C4'-P energy: -32.961 tors. eta vs tors. theta energy: -17.522 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: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -451.857106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.857106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.057106 (E_RNA) where: Base-Base interactions energy: -233.738 where: short stacking energy: -109.708 Base-Backbone interact. energy: -0.846 local terms energy: -161.473446 where: bonds (distance) C4'-P energy: -34.328 bonds (distance) P-C4' energy: -39.002 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -6.831 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: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -922.657414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.657414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.057414 (E_RNA) where: Base-Base interactions energy: -542.583 where: short stacking energy: -258.591 Base-Backbone interact. energy: -1.972 local terms energy: -284.502512 where: bonds (distance) C4'-P energy: -56.768 bonds (distance) P-C4' energy: -49.342 flat angles C4'-P-C4' energy: -64.424 flat angles P-C4'-P energy: -44.111 tors. eta vs tors. theta energy: -69.858 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: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -784.185769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.185769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.385769 (E_RNA) where: Base-Base interactions energy: -491.957 where: short stacking energy: -208.867 Base-Backbone interact. energy: -2.110 local terms energy: -243.318951 where: bonds (distance) C4'-P energy: -57.023 bonds (distance) P-C4' energy: -54.835 flat angles C4'-P-C4' energy: -48.293 flat angles P-C4'-P energy: -35.409 tors. eta vs tors. theta energy: -47.759 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: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -748.165617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.165617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.565617 (E_RNA) where: Base-Base interactions energy: -442.449 where: short stacking energy: -227.477 Base-Backbone interact. energy: -1.058 local terms energy: -283.058631 where: bonds (distance) C4'-P energy: -55.123 bonds (distance) P-C4' energy: -59.042 flat angles C4'-P-C4' energy: -58.654 flat angles P-C4'-P energy: -43.448 tors. eta vs tors. theta energy: -66.792 Dist. restrs. and SS energy: -21.600 (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: 18 Temperature: 1.050000 Total energy: -654.547141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.547141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.547141 (E_RNA) where: Base-Base interactions energy: -424.728 where: short stacking energy: -183.322 Base-Backbone interact. energy: 0.471 local terms energy: -203.290611 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -53.924 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -42.211 Dist. restrs. and SS energy: -27.000 (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: 18 Temperature: 1.100000 Total energy: -738.375692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.375692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.375692 (E_RNA) where: Base-Base interactions energy: -412.972 where: short stacking energy: -188.290 Base-Backbone interact. energy: -1.014 local terms energy: -234.389671 where: bonds (distance) C4'-P energy: -47.373 bonds (distance) P-C4' energy: -52.068 flat angles C4'-P-C4' energy: -55.062 flat angles P-C4'-P energy: -32.363 tors. eta vs tors. theta energy: -47.524 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: 18 Temperature: 1.150000 Total energy: -610.549259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.549259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.549259 (E_RNA) where: Base-Base interactions energy: -342.395 where: short stacking energy: -169.709 Base-Backbone interact. energy: -1.985 local terms energy: -203.169294 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -51.287 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -32.828 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: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -694.826740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.826740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.026740 (E_RNA) where: Base-Base interactions energy: -384.020 where: short stacking energy: -174.595 Base-Backbone interact. energy: -0.218 local terms energy: -218.788782 where: bonds (distance) C4'-P energy: -47.585 bonds (distance) P-C4' energy: -50.159 flat angles C4'-P-C4' energy: -52.240 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -44.882 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: 8, replica: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -530.619140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.619140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.819140 (E_RNA) where: Base-Base interactions energy: -307.044 where: short stacking energy: -140.919 Base-Backbone interact. energy: 0.770 local terms energy: -195.544921 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -46.475 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -34.059 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: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -506.249586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.249586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.049586 (E_RNA) where: Base-Base interactions energy: -270.702 where: short stacking energy: -122.132 Base-Backbone interact. energy: 0.760 local terms energy: -175.107405 where: bonds (distance) C4'-P energy: -50.724 bonds (distance) P-C4' energy: -36.793 flat angles C4'-P-C4' energy: -48.216 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -19.713 Dist. restrs. and SS energy: -61.200 (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: 18 Temperature: 1.350000 Total energy: -533.877589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.877589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.877589 (E_RNA) where: Base-Base interactions energy: -291.550 where: short stacking energy: -127.045 Base-Backbone interact. energy: 2.767 local terms energy: -182.094718 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -48.907 flat angles C4'-P-C4' energy: -47.433 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -19.935 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: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -917.917177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.917177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.317177 (E_RNA) where: Base-Base interactions energy: -531.720 where: short stacking energy: -248.633 Base-Backbone interact. energy: -1.425 local terms energy: -291.172160 where: bonds (distance) C4'-P energy: -57.148 bonds (distance) P-C4' energy: -61.300 flat angles C4'-P-C4' energy: -65.822 flat angles P-C4'-P energy: -38.628 tors. eta vs tors. theta energy: -68.275 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: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -822.261011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.261011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.461011 (E_RNA) where: Base-Base interactions energy: -491.318 where: short stacking energy: -236.339 Base-Backbone interact. energy: -1.545 local terms energy: -282.597583 where: bonds (distance) C4'-P energy: -55.090 bonds (distance) P-C4' energy: -52.470 flat angles C4'-P-C4' energy: -62.442 flat angles P-C4'-P energy: -38.026 tors. eta vs tors. theta energy: -74.570 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: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -807.347442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.347442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.547442 (E_RNA) where: Base-Base interactions energy: -503.792 where: short stacking energy: -252.174 Base-Backbone interact. energy: -0.878 local terms energy: -273.877305 where: bonds (distance) C4'-P energy: -54.150 bonds (distance) P-C4' energy: -56.845 flat angles C4'-P-C4' energy: -57.193 flat angles P-C4'-P energy: -35.213 tors. eta vs tors. theta energy: -70.477 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: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -795.202622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.202622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.402622 (E_RNA) where: Base-Base interactions energy: -464.425 where: short stacking energy: -221.613 Base-Backbone interact. energy: 1.365 local terms energy: -240.342328 where: bonds (distance) C4'-P energy: -47.665 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -52.859 flat angles P-C4'-P energy: -38.350 tors. eta vs tors. theta energy: -60.270 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: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -634.222349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.222349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.622349 (E_RNA) where: Base-Base interactions energy: -387.347 where: short stacking energy: -186.730 Base-Backbone interact. energy: -0.453 local terms energy: -224.822360 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -51.095 flat angles C4'-P-C4' energy: -57.257 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -46.334 Dist. restrs. and SS energy: -21.600 (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: 19 Temperature: 1.150000 Total energy: -742.177681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.177681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.577681 (E_RNA) where: Base-Base interactions energy: -409.561 where: short stacking energy: -187.994 Base-Backbone interact. energy: -1.985 local terms energy: -237.031750 where: bonds (distance) C4'-P energy: -49.412 bonds (distance) P-C4' energy: -50.890 flat angles C4'-P-C4' energy: -59.961 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -46.851 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: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -594.248873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.248873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.648873 (E_RNA) where: Base-Base interactions energy: -318.498 where: short stacking energy: -159.170 Base-Backbone interact. energy: -0.967 local terms energy: -199.183860 where: bonds (distance) C4'-P energy: -42.762 bonds (distance) P-C4' energy: -55.116 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -33.732 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: 19 Temperature: 1.250000 Total energy: -539.472569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.472569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.672569 (E_RNA) where: Base-Base interactions energy: -291.867 where: short stacking energy: -144.106 Base-Backbone interact. energy: 0.604 local terms energy: -219.409858 where: bonds (distance) C4'-P energy: -57.874 bonds (distance) P-C4' energy: -52.068 flat angles C4'-P-C4' energy: -42.955 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -39.910 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: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -502.933385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.933385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.333385 (E_RNA) where: Base-Base interactions energy: -258.018 where: short stacking energy: -114.848 Base-Backbone interact. energy: 1.042 local terms energy: -179.356749 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -50.039 flat angles C4'-P-C4' energy: -41.342 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -20.096 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: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -500.650712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.650712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.650712 (E_RNA) where: Base-Base interactions energy: -253.309 where: short stacking energy: -127.954 Base-Backbone interact. energy: 0.295 local terms energy: -184.636021 where: bonds (distance) C4'-P energy: -46.052 bonds (distance) P-C4' energy: -39.041 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -29.246 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: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -933.349014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.349014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.749014 (E_RNA) where: Base-Base interactions energy: -559.694 where: short stacking energy: -242.315 Base-Backbone interact. energy: -1.512 local terms energy: -278.543460 where: bonds (distance) C4'-P energy: -55.553 bonds (distance) P-C4' energy: -55.621 flat angles C4'-P-C4' energy: -59.098 flat angles P-C4'-P energy: -43.280 tors. eta vs tors. theta energy: -64.992 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: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -807.157272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.157272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.357272 (E_RNA) where: Base-Base interactions energy: -514.531 where: short stacking energy: -238.357 Base-Backbone interact. energy: 1.319 local terms energy: -256.145538 where: bonds (distance) C4'-P energy: -46.657 bonds (distance) P-C4' energy: -50.790 flat angles C4'-P-C4' energy: -54.754 flat angles P-C4'-P energy: -43.767 tors. eta vs tors. theta energy: -60.178 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: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -810.139796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.139796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.139796 (E_RNA) where: Base-Base interactions energy: -494.681 where: short stacking energy: -243.007 Base-Backbone interact. energy: -0.545 local terms energy: -287.912993 where: bonds (distance) C4'-P energy: -50.770 bonds (distance) P-C4' energy: -62.371 flat angles C4'-P-C4' energy: -59.041 flat angles P-C4'-P energy: -43.012 tors. eta vs tors. theta energy: -72.720 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -796.566094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.566094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.966094 (E_RNA) where: Base-Base interactions energy: -465.782 where: short stacking energy: -221.560 Base-Backbone interact. energy: 0.066 local terms energy: -237.249616 where: bonds (distance) C4'-P energy: -54.144 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -64.138 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -48.094 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: 5, replica: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -783.070863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.070863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.070863 (E_RNA) where: Base-Base interactions energy: -453.589 where: short stacking energy: -229.439 Base-Backbone interact. energy: -2.143 local terms energy: -237.339140 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -45.404 flat angles C4'-P-C4' energy: -52.140 flat angles P-C4'-P energy: -38.354 tors. eta vs tors. theta energy: -62.506 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: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -634.453798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.453798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.053798 (E_RNA) where: Base-Base interactions energy: -388.469 where: short stacking energy: -159.205 Base-Backbone interact. energy: 2.866 local terms energy: -216.450288 where: bonds (distance) C4'-P energy: -51.060 bonds (distance) P-C4' energy: -53.875 flat angles C4'-P-C4' energy: -41.649 flat angles P-C4'-P energy: -38.393 tors. eta vs tors. theta energy: -31.473 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: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -562.447594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.447594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.247594 (E_RNA) where: Base-Base interactions energy: -304.980 where: short stacking energy: -154.751 Base-Backbone interact. energy: 0.506 local terms energy: -187.772807 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -45.433 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -33.253 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: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -460.156679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.156679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.356679 (E_RNA) where: Base-Base interactions energy: -233.786 where: short stacking energy: -117.424 Base-Backbone interact. energy: -0.704 local terms energy: -196.866357 where: bonds (distance) C4'-P energy: -48.389 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -54.703 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -21.512 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: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -631.403135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.403135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.003135 (E_RNA) where: Base-Base interactions energy: -347.613 where: short stacking energy: -165.051 Base-Backbone interact. energy: 1.249 local terms energy: -207.638936 where: bonds (distance) C4'-P energy: -52.211 bonds (distance) P-C4' energy: -54.660 flat angles C4'-P-C4' energy: -41.227 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -33.565 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: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -522.775409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.775409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.175409 (E_RNA) where: Base-Base interactions energy: -257.482 where: short stacking energy: -116.044 Base-Backbone interact. energy: -1.179 local terms energy: -179.514571 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -52.634 flat angles C4'-P-C4' energy: -40.307 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -14.914 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: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -945.556900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.556900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.956900 (E_RNA) where: Base-Base interactions energy: -592.264 where: short stacking energy: -246.770 Base-Backbone interact. energy: -1.113 local terms energy: -258.580378 where: bonds (distance) C4'-P energy: -52.437 bonds (distance) P-C4' energy: -52.626 flat angles C4'-P-C4' energy: -59.411 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -63.622 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: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -827.902658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.902658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.902658 (E_RNA) where: Base-Base interactions energy: -525.070 where: short stacking energy: -261.950 Base-Backbone interact. energy: -0.453 local terms energy: -275.380354 where: bonds (distance) C4'-P energy: -48.682 bonds (distance) P-C4' energy: -48.392 flat angles C4'-P-C4' energy: -61.488 flat angles P-C4'-P energy: -36.688 tors. eta vs tors. theta energy: -80.131 Dist. restrs. and SS energy: -27.000 (S_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: 21 Temperature: 1.000000 Total energy: -767.707663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.707663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.907663 (E_RNA) where: Base-Base interactions energy: -495.279 where: short stacking energy: -228.785 Base-Backbone interact. energy: 0.397 local terms energy: -244.025555 where: bonds (distance) C4'-P energy: -50.621 bonds (distance) P-C4' energy: -54.259 flat angles C4'-P-C4' energy: -48.883 flat angles P-C4'-P energy: -39.937 tors. eta vs tors. theta energy: -50.325 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: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -840.986487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.986487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.186487 (E_RNA) where: Base-Base interactions energy: -487.935 where: short stacking energy: -231.694 Base-Backbone interact. energy: -0.559 local terms energy: -260.691603 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -57.172 flat angles C4'-P-C4' energy: -50.135 flat angles P-C4'-P energy: -45.166 tors. eta vs tors. theta energy: -65.112 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: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -789.072555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.072555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.272555 (E_RNA) where: Base-Base interactions energy: -451.946 where: short stacking energy: -214.459 Base-Backbone interact. energy: -0.341 local terms energy: -244.985439 where: bonds (distance) C4'-P energy: -57.603 bonds (distance) P-C4' energy: -49.121 flat angles C4'-P-C4' energy: -50.500 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -56.832 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: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -666.584046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.584046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.984046 (E_RNA) where: Base-Base interactions energy: -419.665 where: short stacking energy: -185.478 Base-Backbone interact. energy: 0.034 local terms energy: -216.353043 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -50.458 flat angles C4'-P-C4' energy: -48.364 flat angles P-C4'-P energy: -40.729 tors. eta vs tors. theta energy: -47.776 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: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -565.076159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.076159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.876159 (E_RNA) where: Base-Base interactions energy: -274.603 where: short stacking energy: -137.844 Base-Backbone interact. energy: 1.662 local terms energy: -212.934957 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -52.242 flat angles C4'-P-C4' energy: -53.270 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -37.925 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: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -694.439428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.439428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.839428 (E_RNA) where: Base-Base interactions energy: -374.964 where: short stacking energy: -175.624 Base-Backbone interact. energy: -1.320 local terms energy: -224.556142 where: bonds (distance) C4'-P energy: -48.299 bonds (distance) P-C4' energy: -46.430 flat angles C4'-P-C4' energy: -47.787 flat angles P-C4'-P energy: -33.981 tors. eta vs tors. theta energy: -48.059 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: 21 Temperature: 1.300000 Total energy: -466.586564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.586564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.786564 (E_RNA) where: Base-Base interactions energy: -254.291 where: short stacking energy: -94.948 Base-Backbone interact. energy: -0.233 local terms energy: -165.262052 where: bonds (distance) C4'-P energy: -39.756 bonds (distance) P-C4' energy: -54.265 flat angles C4'-P-C4' energy: -39.147 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -6.173 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: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -545.241600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.241600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.641600 (E_RNA) where: Base-Base interactions energy: -274.658 where: short stacking energy: -125.926 Base-Backbone interact. energy: -1.659 local terms energy: -184.324103 where: bonds (distance) C4'-P energy: -53.922 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -19.525 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: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -930.889300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.889300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.289300 (E_RNA) where: Base-Base interactions energy: -560.295 where: short stacking energy: -251.159 Base-Backbone interact. energy: -1.355 local terms energy: -275.638619 where: bonds (distance) C4'-P energy: -57.719 bonds (distance) P-C4' energy: -58.278 flat angles C4'-P-C4' energy: -63.709 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -63.708 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: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -844.168212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.168212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.368212 (E_RNA) where: Base-Base interactions energy: -521.890 where: short stacking energy: -269.676 Base-Backbone interact. energy: 3.086 local terms energy: -296.564404 where: bonds (distance) C4'-P energy: -57.118 bonds (distance) P-C4' energy: -56.152 flat angles C4'-P-C4' energy: -63.233 flat angles P-C4'-P energy: -38.134 tors. eta vs tors. theta energy: -81.927 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: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -878.682776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.682776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.082776 (E_RNA) where: Base-Base interactions energy: -508.880 where: short stacking energy: -241.658 Base-Backbone interact. energy: -0.252 local terms energy: -275.950257 where: bonds (distance) C4'-P energy: -44.355 bonds (distance) P-C4' energy: -59.637 flat angles C4'-P-C4' energy: -59.222 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -79.326 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: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -741.488295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.488295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.888295 (E_RNA) where: Base-Base interactions energy: -471.953 where: short stacking energy: -219.458 Base-Backbone interact. energy: -1.155 local terms energy: -237.780552 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -38.861 flat angles C4'-P-C4' energy: -55.298 flat angles P-C4'-P energy: -41.079 tors. eta vs tors. theta energy: -57.728 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: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -807.829213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.829213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.829213 (E_RNA) where: Base-Base interactions energy: -460.328 where: short stacking energy: -228.418 Base-Backbone interact. energy: -0.536 local terms energy: -256.965357 where: bonds (distance) C4'-P energy: -48.053 bonds (distance) P-C4' energy: -52.679 flat angles C4'-P-C4' energy: -52.882 flat angles P-C4'-P energy: -40.342 tors. eta vs tors. theta energy: -63.008 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: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -642.963862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.963862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.163862 (E_RNA) where: Base-Base interactions energy: -405.370 where: short stacking energy: -165.391 Base-Backbone interact. energy: -1.934 local terms energy: -206.859798 where: bonds (distance) C4'-P energy: -51.363 bonds (distance) P-C4' energy: -45.103 flat angles C4'-P-C4' energy: -46.598 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -43.951 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: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -700.605955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.605955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.605955 (E_RNA) where: Base-Base interactions energy: -415.635 where: short stacking energy: -180.368 Base-Backbone interact. energy: 0.918 local terms energy: -195.888458 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -50.629 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -49.084 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: 8, replica: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -548.797151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.797151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.597151 (E_RNA) where: Base-Base interactions energy: -287.878 where: short stacking energy: -131.743 Base-Backbone interact. energy: 0.507 local terms energy: -182.226639 where: bonds (distance) C4'-P energy: -36.542 bonds (distance) P-C4' energy: -54.269 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -23.020 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: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -586.853325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.853325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.253325 (E_RNA) where: Base-Base interactions energy: -296.946 where: short stacking energy: -139.196 Base-Backbone interact. energy: 3.532 local terms energy: -199.838516 where: bonds (distance) C4'-P energy: -51.532 bonds (distance) P-C4' energy: -46.315 flat angles C4'-P-C4' energy: -48.474 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -29.498 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: 22 Temperature: 1.350000 Total energy: -430.614381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.614381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.614381 (E_RNA) where: Base-Base interactions energy: -204.025 where: short stacking energy: -95.819 Base-Backbone interact. energy: 4.860 local terms energy: -159.449726 where: bonds (distance) C4'-P energy: -44.585 bonds (distance) P-C4' energy: -49.610 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -0.519 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: 23 Temperature: 0.900000 Total energy: -934.966189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.966189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.166189 (E_RNA) where: Base-Base interactions energy: -554.206 where: short stacking energy: -257.686 Base-Backbone interact. energy: -0.361 local terms energy: -288.599235 where: bonds (distance) C4'-P energy: -56.767 bonds (distance) P-C4' energy: -51.033 flat angles C4'-P-C4' energy: -62.618 flat angles P-C4'-P energy: -43.810 tors. eta vs tors. theta energy: -74.371 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: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -886.123261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.123261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.323261 (E_RNA) where: Base-Base interactions energy: -524.304 where: short stacking energy: -227.751 Base-Backbone interact. energy: -0.754 local terms energy: -269.264523 where: bonds (distance) C4'-P energy: -47.391 bonds (distance) P-C4' energy: -51.691 flat angles C4'-P-C4' energy: -60.091 flat angles P-C4'-P energy: -41.095 tors. eta vs tors. theta energy: -68.996 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: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -810.070678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.070678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.270678 (E_RNA) where: Base-Base interactions energy: -517.411 where: short stacking energy: -259.799 Base-Backbone interact. energy: -0.303 local terms energy: -263.556559 where: bonds (distance) C4'-P energy: -45.695 bonds (distance) P-C4' energy: -48.115 flat angles C4'-P-C4' energy: -54.232 flat angles P-C4'-P energy: -36.653 tors. eta vs tors. theta energy: -78.862 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: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -828.765115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.765115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.165115 (E_RNA) where: Base-Base interactions energy: -475.378 where: short stacking energy: -218.568 Base-Backbone interact. energy: -0.438 local terms energy: -259.348746 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -58.162 flat angles C4'-P-C4' energy: -53.597 flat angles P-C4'-P energy: -38.039 tors. eta vs tors. theta energy: -61.583 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: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -708.352850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.352850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.152850 (E_RNA) where: Base-Base interactions energy: -433.026 where: short stacking energy: -206.960 Base-Backbone interact. energy: -1.173 local terms energy: -239.953926 where: bonds (distance) C4'-P energy: -47.276 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -52.122 flat angles P-C4'-P energy: -37.501 tors. eta vs tors. theta energy: -56.338 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: 6, replica: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -727.514364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.514364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.914364 (E_RNA) where: Base-Base interactions energy: -425.471 where: short stacking energy: -191.782 Base-Backbone interact. energy: 0.114 local terms energy: -208.557467 where: bonds (distance) C4'-P energy: -52.327 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -52.008 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -46.165 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: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -652.850645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.850645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.050645 (E_RNA) where: Base-Base interactions energy: -418.504 where: short stacking energy: -175.443 Base-Backbone interact. energy: 4.176 local terms energy: -209.722535 where: bonds (distance) C4'-P energy: -51.016 bonds (distance) P-C4' energy: -54.847 flat angles C4'-P-C4' energy: -44.776 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -37.283 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: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -607.839019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.839019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.239019 (E_RNA) where: Base-Base interactions energy: -311.334 where: short stacking energy: -138.515 Base-Backbone interact. energy: -0.609 local terms energy: -202.295361 where: bonds (distance) C4'-P energy: -39.101 bonds (distance) P-C4' energy: -57.114 flat angles C4'-P-C4' energy: -45.014 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -38.706 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: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -584.481479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.481479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.681479 (E_RNA) where: Base-Base interactions energy: -311.057 where: short stacking energy: -142.907 Base-Backbone interact. energy: -0.576 local terms energy: -181.048542 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -45.748 flat angles C4'-P-C4' energy: -50.081 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -31.039 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: 23 Temperature: 1.350000 Total energy: -583.682497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.682497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.882497 (E_RNA) where: Base-Base interactions energy: -311.472 where: short stacking energy: -135.703 Base-Backbone interact. energy: -1.110 local terms energy: -179.300511 where: bonds (distance) C4'-P energy: -51.194 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -44.400 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -16.383 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: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -933.111335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.111335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.511335 (E_RNA) where: Base-Base interactions energy: -542.900 where: short stacking energy: -248.227 Base-Backbone interact. energy: -0.830 local terms energy: -295.782043 where: bonds (distance) C4'-P energy: -59.668 bonds (distance) P-C4' energy: -53.446 flat angles C4'-P-C4' energy: -56.910 flat angles P-C4'-P energy: -49.137 tors. eta vs tors. theta energy: -76.621 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: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -898.733301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.733301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.133301 (E_RNA) where: Base-Base interactions energy: -533.568 where: short stacking energy: -252.503 Base-Backbone interact. energy: -0.280 local terms energy: -271.285348 where: bonds (distance) C4'-P energy: -54.395 bonds (distance) P-C4' energy: -54.736 flat angles C4'-P-C4' energy: -54.271 flat angles P-C4'-P energy: -39.131 tors. eta vs tors. theta energy: -68.752 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: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -896.806765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.806765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.206765 (E_RNA) where: Base-Base interactions energy: -540.207 where: short stacking energy: -242.334 Base-Backbone interact. energy: -0.422 local terms energy: -262.577836 where: bonds (distance) C4'-P energy: -53.988 bonds (distance) P-C4' energy: -45.744 flat angles C4'-P-C4' energy: -62.662 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -66.086 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: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -811.634979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.634979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.834979 (E_RNA) where: Base-Base interactions energy: -525.537 where: short stacking energy: -234.044 Base-Backbone interact. energy: 0.112 local terms energy: -257.410471 where: bonds (distance) C4'-P energy: -50.728 bonds (distance) P-C4' energy: -54.524 flat angles C4'-P-C4' energy: -57.048 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -68.557 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: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -784.530919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.530919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.730919 (E_RNA) where: Base-Base interactions energy: -455.166 where: short stacking energy: -210.882 Base-Backbone interact. energy: 0.009 local terms energy: -237.573797 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -56.980 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -38.424 tors. eta vs tors. theta energy: -52.412 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: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -681.197978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.197978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.397978 (E_RNA) where: Base-Base interactions energy: -409.754 where: short stacking energy: -210.425 Base-Backbone interact. energy: -3.064 local terms energy: -239.580195 where: bonds (distance) C4'-P energy: -42.297 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -60.624 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -64.561 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: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -635.408393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.408393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.408393 (E_RNA) where: Base-Base interactions energy: -329.154 where: short stacking energy: -153.664 Base-Backbone interact. energy: -0.293 local terms energy: -215.960929 where: bonds (distance) C4'-P energy: -52.404 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -51.091 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -36.240 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: 8, replica: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -656.503213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.503213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.103213 (E_RNA) where: Base-Base interactions energy: -406.038 where: short stacking energy: -165.327 Base-Backbone interact. energy: -1.045 local terms energy: -208.020683 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -51.947 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -34.792 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: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -619.528987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.528987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.928987 (E_RNA) where: Base-Base interactions energy: -318.188 where: short stacking energy: -159.326 Base-Backbone interact. energy: -0.068 local terms energy: -207.672733 where: bonds (distance) C4'-P energy: -41.281 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -36.624 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: 24 Temperature: 1.350000 Total energy: -562.255865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.255865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.255865 (E_RNA) where: Base-Base interactions energy: -304.007 where: short stacking energy: -121.076 Base-Backbone interact. energy: 4.158 local terms energy: -172.406886 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -50.539 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -21.266 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: 25 Temperature: 0.900000 Total energy: -917.128270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.128270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.528270 (E_RNA) where: Base-Base interactions energy: -544.125 where: short stacking energy: -245.787 Base-Backbone interact. energy: -0.198 local terms energy: -279.205621 where: bonds (distance) C4'-P energy: -53.544 bonds (distance) P-C4' energy: -57.224 flat angles C4'-P-C4' energy: -59.753 flat angles P-C4'-P energy: -38.006 tors. eta vs tors. theta energy: -70.679 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: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -924.537615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.537615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.937615 (E_RNA) where: Base-Base interactions energy: -553.441 where: short stacking energy: -254.351 Base-Backbone interact. energy: -2.017 local terms energy: -275.479315 where: bonds (distance) C4'-P energy: -57.092 bonds (distance) P-C4' energy: -50.250 flat angles C4'-P-C4' energy: -58.468 flat angles P-C4'-P energy: -36.750 tors. eta vs tors. theta energy: -72.918 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: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -890.244716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.244716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.244716 (E_RNA) where: Base-Base interactions energy: -538.359 where: short stacking energy: -242.623 Base-Backbone interact. energy: -1.322 local terms energy: -260.564182 where: bonds (distance) C4'-P energy: -51.146 bonds (distance) P-C4' energy: -58.013 flat angles C4'-P-C4' energy: -48.959 flat angles P-C4'-P energy: -39.376 tors. eta vs tors. theta energy: -63.070 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: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -835.508986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.508986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.908986 (E_RNA) where: Base-Base interactions energy: -492.129 where: short stacking energy: -246.056 Base-Backbone interact. energy: -0.640 local terms energy: -249.139793 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -46.025 flat angles C4'-P-C4' energy: -59.534 flat angles P-C4'-P energy: -42.289 tors. eta vs tors. theta energy: -57.587 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: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -793.098530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.098530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.298530 (E_RNA) where: Base-Base interactions energy: -521.844 where: short stacking energy: -231.940 Base-Backbone interact. energy: -2.201 local terms energy: -240.254409 where: bonds (distance) C4'-P energy: -49.504 bonds (distance) P-C4' energy: -50.255 flat angles C4'-P-C4' energy: -46.128 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -63.774 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: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -723.588270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.588270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.588270 (E_RNA) where: Base-Base interactions energy: -409.730 where: short stacking energy: -177.843 Base-Backbone interact. energy: 1.573 local terms energy: -225.431756 where: bonds (distance) C4'-P energy: -50.295 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -36.470 tors. eta vs tors. theta energy: -40.647 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: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -645.214479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.214479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.414479 (E_RNA) where: Base-Base interactions energy: -401.787 where: short stacking energy: -202.573 Base-Backbone interact. energy: -0.683 local terms energy: -213.944196 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -55.936 flat angles C4'-P-C4' energy: -47.698 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -49.752 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: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -618.890821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.890821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.890821 (E_RNA) where: Base-Base interactions energy: -332.603 where: short stacking energy: -143.202 Base-Backbone interact. energy: -0.541 local terms energy: -195.746583 where: bonds (distance) C4'-P energy: -44.344 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -36.947 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -36.000 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: 25 Temperature: 1.300000 Total energy: -533.292431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.292431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.092431 (E_RNA) where: Base-Base interactions energy: -294.500 where: short stacking energy: -123.625 Base-Backbone interact. energy: -0.482 local terms energy: -195.110113 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -46.095 flat angles P-C4'-P energy: -32.841 tors. eta vs tors. theta energy: -24.678 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: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -587.240755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.240755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.240755 (E_RNA) where: Base-Base interactions energy: -307.162 where: short stacking energy: -149.961 Base-Backbone interact. energy: -0.487 local terms energy: -189.591751 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -53.560 flat angles C4'-P-C4' energy: -53.905 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -24.503 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: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -933.494663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.494663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.894663 (E_RNA) where: Base-Base interactions energy: -544.509 where: short stacking energy: -258.045 Base-Backbone interact. energy: -0.127 local terms energy: -295.258623 where: bonds (distance) C4'-P energy: -52.142 bonds (distance) P-C4' energy: -63.556 flat angles C4'-P-C4' energy: -58.183 flat angles P-C4'-P energy: -47.499 tors. eta vs tors. theta energy: -73.879 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: 2, replica: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -899.353349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.353349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.753349 (E_RNA) where: Base-Base interactions energy: -537.060 where: short stacking energy: -237.309 Base-Backbone interact. energy: 1.518 local terms energy: -270.211459 where: bonds (distance) C4'-P energy: -53.092 bonds (distance) P-C4' energy: -55.947 flat angles C4'-P-C4' energy: -58.138 flat angles P-C4'-P energy: -36.856 tors. eta vs tors. theta energy: -66.178 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: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -895.259892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.259892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.659892 (E_RNA) where: Base-Base interactions energy: -540.095 where: short stacking energy: -242.393 Base-Backbone interact. energy: -1.424 local terms energy: -260.140649 where: bonds (distance) C4'-P energy: -48.898 bonds (distance) P-C4' energy: -50.797 flat angles C4'-P-C4' energy: -50.390 flat angles P-C4'-P energy: -44.181 tors. eta vs tors. theta energy: -65.874 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: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -818.876588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.876588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.876588 (E_RNA) where: Base-Base interactions energy: -484.831 where: short stacking energy: -212.188 Base-Backbone interact. energy: -0.538 local terms energy: -243.507977 where: bonds (distance) C4'-P energy: -49.644 bonds (distance) P-C4' energy: -47.415 flat angles C4'-P-C4' energy: -52.298 flat angles P-C4'-P energy: -38.030 tors. eta vs tors. theta energy: -56.122 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: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -782.968549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.968549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.168549 (E_RNA) where: Base-Base interactions energy: -500.097 where: short stacking energy: -215.498 Base-Backbone interact. energy: -0.466 local terms energy: -253.605779 where: bonds (distance) C4'-P energy: -48.008 bonds (distance) P-C4' energy: -49.823 flat angles C4'-P-C4' energy: -58.855 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -63.323 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: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -710.145761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.145761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.145761 (E_RNA) where: Base-Base interactions energy: -403.097 where: short stacking energy: -193.488 Base-Backbone interact. energy: -0.227 local terms energy: -216.821208 where: bonds (distance) C4'-P energy: -49.439 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -48.606 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -40.474 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: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -719.272669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.272669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.672669 (E_RNA) where: Base-Base interactions energy: -412.434 where: short stacking energy: -185.393 Base-Backbone interact. energy: -0.184 local terms energy: -213.055022 where: bonds (distance) C4'-P energy: -45.817 bonds (distance) P-C4' energy: -34.076 flat angles C4'-P-C4' energy: -52.717 flat angles P-C4'-P energy: -37.713 tors. eta vs tors. theta energy: -42.732 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: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -585.419740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.419740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.619740 (E_RNA) where: Base-Base interactions energy: -353.061 where: short stacking energy: -167.383 Base-Backbone interact. energy: -1.054 local terms energy: -193.505124 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -47.761 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -41.553 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: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -601.444451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.444451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.844451 (E_RNA) where: Base-Base interactions energy: -308.109 where: short stacking energy: -136.455 Base-Backbone interact. energy: -1.854 local terms energy: -197.881070 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -52.483 flat angles C4'-P-C4' energy: -47.344 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -27.374 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: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -415.079226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.079226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.479226 (E_RNA) where: Base-Base interactions energy: -223.444 where: short stacking energy: -94.512 Base-Backbone interact. energy: -2.111 local terms energy: -158.923862 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -34.879 flat angles C4'-P-C4' energy: -44.161 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -13.864 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: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -960.411072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.411072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.011072 (E_RNA) where: Base-Base interactions energy: -572.729 where: short stacking energy: -278.346 Base-Backbone interact. energy: -0.128 local terms energy: -301.154555 where: bonds (distance) C4'-P energy: -62.220 bonds (distance) P-C4' energy: -59.134 flat angles C4'-P-C4' energy: -59.484 flat angles P-C4'-P energy: -38.619 tors. eta vs tors. theta energy: -81.698 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: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -928.183721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.183721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.383721 (E_RNA) where: Base-Base interactions energy: -566.033 where: short stacking energy: -249.900 Base-Backbone interact. energy: -0.231 local terms energy: -270.119756 where: bonds (distance) C4'-P energy: -46.202 bonds (distance) P-C4' energy: -54.213 flat angles C4'-P-C4' energy: -61.006 flat angles P-C4'-P energy: -40.049 tors. eta vs tors. theta energy: -68.649 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: 3, replica: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -876.032996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.032996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.232996 (E_RNA) where: Base-Base interactions energy: -529.253 where: short stacking energy: -200.714 Base-Backbone interact. energy: -2.445 local terms energy: -252.534861 where: bonds (distance) C4'-P energy: -54.917 bonds (distance) P-C4' energy: -54.171 flat angles C4'-P-C4' energy: -58.051 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -56.039 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: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -836.070467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.070467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.270467 (E_RNA) where: Base-Base interactions energy: -531.298 where: short stacking energy: -259.462 Base-Backbone interact. energy: -1.811 local terms energy: -274.161874 where: bonds (distance) C4'-P energy: -51.934 bonds (distance) P-C4' energy: -52.147 flat angles C4'-P-C4' energy: -60.588 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -75.379 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: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -792.627971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.627971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.827971 (E_RNA) where: Base-Base interactions energy: -456.227 where: short stacking energy: -221.542 Base-Backbone interact. energy: -0.379 local terms energy: -244.221630 where: bonds (distance) C4'-P energy: -49.811 bonds (distance) P-C4' energy: -49.000 flat angles C4'-P-C4' energy: -56.717 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -58.450 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: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -756.009105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.009105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.009105 (E_RNA) where: Base-Base interactions energy: -441.419 where: short stacking energy: -193.871 Base-Backbone interact. energy: 1.117 local terms energy: -225.707031 where: bonds (distance) C4'-P energy: -57.171 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -56.678 flat angles P-C4'-P energy: -34.879 tors. eta vs tors. theta energy: -43.046 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: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -665.343373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.343373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.343373 (E_RNA) where: Base-Base interactions energy: -356.245 where: short stacking energy: -146.982 Base-Backbone interact. energy: -0.487 local terms energy: -218.611098 where: bonds (distance) C4'-P energy: -51.541 bonds (distance) P-C4' energy: -49.971 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -33.063 tors. eta vs tors. theta energy: -37.847 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: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -670.498847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.498847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.898847 (E_RNA) where: Base-Base interactions energy: -374.875 where: short stacking energy: -176.550 Base-Backbone interact. energy: 0.752 local terms energy: -202.775871 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -49.922 flat angles C4'-P-C4' energy: -45.151 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -32.058 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: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -538.958561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.958561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.358561 (E_RNA) where: Base-Base interactions energy: -294.308 where: short stacking energy: -138.331 Base-Backbone interact. energy: -0.557 local terms energy: -186.494179 where: bonds (distance) C4'-P energy: -44.617 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -39.890 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -25.593 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: 10, replica: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -400.740315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.740315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.940315 (E_RNA) where: Base-Base interactions energy: -199.470 where: short stacking energy: -107.122 Base-Backbone interact. energy: 2.000 local terms energy: -165.470804 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -53.722 flat angles C4'-P-C4' energy: -47.151 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -19.843 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: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -992.989262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.989262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.389262 (E_RNA) where: Base-Base interactions energy: -585.092 where: short stacking energy: -283.918 Base-Backbone interact. energy: -1.200 local terms energy: -313.097739 where: bonds (distance) C4'-P energy: -56.718 bonds (distance) P-C4' energy: -58.992 flat angles C4'-P-C4' energy: -66.904 flat angles P-C4'-P energy: -41.433 tors. eta vs tors. theta energy: -89.051 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: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -928.763103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.763103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.163103 (E_RNA) where: Base-Base interactions energy: -562.210 where: short stacking energy: -238.605 Base-Backbone interact. energy: -0.265 local terms energy: -272.688633 where: bonds (distance) C4'-P energy: -47.560 bonds (distance) P-C4' energy: -57.404 flat angles C4'-P-C4' energy: -63.646 flat angles P-C4'-P energy: -37.264 tors. eta vs tors. theta energy: -66.814 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: 3, replica: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -870.186417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.186417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.586417 (E_RNA) where: Base-Base interactions energy: -515.366 where: short stacking energy: -217.235 Base-Backbone interact. energy: -0.382 local terms energy: -260.838214 where: bonds (distance) C4'-P energy: -57.520 bonds (distance) P-C4' energy: -57.783 flat angles C4'-P-C4' energy: -58.167 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -57.168 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: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -782.901601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.901601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.101601 (E_RNA) where: Base-Base interactions energy: -511.182 where: short stacking energy: -227.468 Base-Backbone interact. energy: 1.235 local terms energy: -244.154265 where: bonds (distance) C4'-P energy: -55.354 bonds (distance) P-C4' energy: -49.141 flat angles C4'-P-C4' energy: -52.765 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -60.458 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: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -782.361754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.361754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.361754 (E_RNA) where: Base-Base interactions energy: -461.276 where: short stacking energy: -217.268 Base-Backbone interact. energy: -0.715 local terms energy: -230.370965 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -47.352 flat angles C4'-P-C4' energy: -53.243 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -59.357 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: 28 Temperature: 1.150000 Total energy: -762.842504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.842504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.242504 (E_RNA) where: Base-Base interactions energy: -443.597 where: short stacking energy: -210.470 Base-Backbone interact. energy: -0.599 local terms energy: -225.046314 where: bonds (distance) C4'-P energy: -47.816 bonds (distance) P-C4' energy: -48.645 flat angles C4'-P-C4' energy: -50.696 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -47.055 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: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -653.445793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.445793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.445793 (E_RNA) where: Base-Base interactions energy: -367.696 where: short stacking energy: -171.138 Base-Backbone interact. energy: -0.917 local terms energy: -194.832350 where: bonds (distance) C4'-P energy: -49.982 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -52.634 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -21.671 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: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -747.514465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.514465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.714465 (E_RNA) where: Base-Base interactions energy: -443.138 where: short stacking energy: -178.747 Base-Backbone interact. energy: 1.391 local terms energy: -213.967577 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -49.080 flat angles C4'-P-C4' energy: -52.325 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -43.482 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: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -511.693771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.693771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.293771 (E_RNA) where: Base-Base interactions energy: -281.339 where: short stacking energy: -134.254 Base-Backbone interact. energy: -1.831 local terms energy: -178.124101 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -39.107 tors. eta vs tors. theta energy: -21.759 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: 28 Temperature: 1.350000 Total energy: -398.508308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.508308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.308308 (E_RNA) where: Base-Base interactions energy: -196.941 where: short stacking energy: -99.172 Base-Backbone interact. energy: -1.350 local terms energy: -148.017767 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -10.323 Dist. restrs. and SS energy: -52.200 (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: 29 Temperature: 0.900000 Total energy: -972.250934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.250934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.650934 (E_RNA) where: Base-Base interactions energy: -572.687 where: short stacking energy: -276.797 Base-Backbone interact. energy: 0.135 local terms energy: -306.098888 where: bonds (distance) C4'-P energy: -56.717 bonds (distance) P-C4' energy: -58.913 flat angles C4'-P-C4' energy: -65.511 flat angles P-C4'-P energy: -43.748 tors. eta vs tors. theta energy: -81.211 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: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -927.769299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.769299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.969299 (E_RNA) where: Base-Base interactions energy: -559.001 where: short stacking energy: -248.327 Base-Backbone interact. energy: 4.159 local terms energy: -281.127157 where: bonds (distance) C4'-P energy: -58.778 bonds (distance) P-C4' energy: -56.616 flat angles C4'-P-C4' energy: -58.359 flat angles P-C4'-P energy: -36.541 tors. eta vs tors. theta energy: -70.833 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: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -910.066483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.066483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.466483 (E_RNA) where: Base-Base interactions energy: -548.570 where: short stacking energy: -249.017 Base-Backbone interact. energy: -1.243 local terms energy: -266.653566 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -47.754 flat angles C4'-P-C4' energy: -56.528 flat angles P-C4'-P energy: -42.292 tors. eta vs tors. theta energy: -76.174 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: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -820.971222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.971222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.971222 (E_RNA) where: Base-Base interactions energy: -535.421 where: short stacking energy: -227.102 Base-Backbone interact. energy: -1.046 local terms energy: -257.503346 where: bonds (distance) C4'-P energy: -50.901 bonds (distance) P-C4' energy: -55.510 flat angles C4'-P-C4' energy: -56.204 flat angles P-C4'-P energy: -36.807 tors. eta vs tors. theta energy: -58.081 Dist. restrs. and SS energy: -27.000 (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: 29 Temperature: 1.100000 Total energy: -789.870444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.870444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.670444 (E_RNA) where: Base-Base interactions energy: -448.964 where: short stacking energy: -214.907 Base-Backbone interact. energy: -1.020 local terms energy: -251.685881 where: bonds (distance) C4'-P energy: -55.144 bonds (distance) P-C4' energy: -50.062 flat angles C4'-P-C4' energy: -47.974 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -63.463 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: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -694.134092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.134092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.534092 (E_RNA) where: Base-Base interactions energy: -365.369 where: short stacking energy: -156.767 Base-Backbone interact. energy: -0.821 local terms energy: -234.344168 where: bonds (distance) C4'-P energy: -47.046 bonds (distance) P-C4' energy: -50.880 flat angles C4'-P-C4' energy: -54.896 flat angles P-C4'-P energy: -36.478 tors. eta vs tors. theta energy: -45.044 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: 7, replica: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -600.978058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.978058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.178058 (E_RNA) where: Base-Base interactions energy: -315.042 where: short stacking energy: -129.365 Base-Backbone interact. energy: 0.599 local terms energy: -194.735325 where: bonds (distance) C4'-P energy: -42.801 bonds (distance) P-C4' energy: -51.801 flat angles C4'-P-C4' energy: -47.440 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -27.229 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: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -684.997821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.997821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.397821 (E_RNA) where: Base-Base interactions energy: -394.055 where: short stacking energy: -161.117 Base-Backbone interact. energy: 0.370 local terms energy: -206.713534 where: bonds (distance) C4'-P energy: -48.260 bonds (distance) P-C4' energy: -48.967 flat angles C4'-P-C4' energy: -51.392 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -34.765 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: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -551.927818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.927818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.127818 (E_RNA) where: Base-Base interactions energy: -318.389 where: short stacking energy: -136.627 Base-Backbone interact. energy: -0.689 local terms energy: -186.050248 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -51.307 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -24.215 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: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -414.194832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.194832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.794832 (E_RNA) where: Base-Base interactions energy: -200.815 where: short stacking energy: -98.920 Base-Backbone interact. energy: 0.288 local terms energy: -154.267841 where: bonds (distance) C4'-P energy: -41.571 bonds (distance) P-C4' energy: -49.593 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -7.496 Dist. restrs. and SS energy: -59.400 (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: 30 Temperature: 0.900000 Total energy: -959.054274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.054274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.454274 (E_RNA) where: Base-Base interactions energy: -551.031 where: short stacking energy: -271.619 Base-Backbone interact. energy: -0.294 local terms energy: -314.129205 where: bonds (distance) C4'-P energy: -61.452 bonds (distance) P-C4' energy: -57.408 flat angles C4'-P-C4' energy: -68.409 flat angles P-C4'-P energy: -41.026 tors. eta vs tors. theta energy: -85.834 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: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -932.195207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.195207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.595207 (E_RNA) where: Base-Base interactions energy: -577.069 where: short stacking energy: -247.532 Base-Backbone interact. energy: -0.110 local terms energy: -261.416390 where: bonds (distance) C4'-P energy: -50.310 bonds (distance) P-C4' energy: -49.345 flat angles C4'-P-C4' energy: -54.275 flat angles P-C4'-P energy: -40.137 tors. eta vs tors. theta energy: -67.349 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: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -853.508014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.508014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.508014 (E_RNA) where: Base-Base interactions energy: -573.672 where: short stacking energy: -258.955 Base-Backbone interact. energy: -1.273 local terms energy: -251.563035 where: bonds (distance) C4'-P energy: -50.760 bonds (distance) P-C4' energy: -42.743 flat angles C4'-P-C4' energy: -58.604 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -67.792 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -890.336274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.336274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.736274 (E_RNA) where: Base-Base interactions energy: -535.479 where: short stacking energy: -247.716 Base-Backbone interact. energy: -2.471 local terms energy: -258.785889 where: bonds (distance) C4'-P energy: -53.989 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -59.182 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -70.793 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: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -805.279559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.279559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.679559 (E_RNA) where: Base-Base interactions energy: -469.775 where: short stacking energy: -197.887 Base-Backbone interact. energy: -0.432 local terms energy: -241.472986 where: bonds (distance) C4'-P energy: -52.255 bonds (distance) P-C4' energy: -40.629 flat angles C4'-P-C4' energy: -56.097 flat angles P-C4'-P energy: -37.125 tors. eta vs tors. theta energy: -55.366 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: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -731.148989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.148989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.348989 (E_RNA) where: Base-Base interactions energy: -415.533 where: short stacking energy: -177.207 Base-Backbone interact. energy: -1.256 local terms energy: -222.559920 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -51.305 flat angles C4'-P-C4' energy: -56.261 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -39.078 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: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -711.924606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.924606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.524606 (E_RNA) where: Base-Base interactions energy: -411.873 where: short stacking energy: -176.259 Base-Backbone interact. energy: -0.300 local terms energy: -213.351466 where: bonds (distance) C4'-P energy: -54.461 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -51.980 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: -31.061 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: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -617.905080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.905080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.305080 (E_RNA) where: Base-Base interactions energy: -337.772 where: short stacking energy: -150.934 Base-Backbone interact. energy: 0.788 local terms energy: -187.321824 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -49.530 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -34.922 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: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -650.840711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.840711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.840711 (E_RNA) where: Base-Base interactions energy: -381.721 where: short stacking energy: -163.247 Base-Backbone interact. energy: 0.018 local terms energy: -233.137454 where: bonds (distance) C4'-P energy: -53.027 bonds (distance) P-C4' energy: -60.626 flat angles C4'-P-C4' energy: -48.031 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -42.086 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: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -421.761653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.761653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.161653 (E_RNA) where: Base-Base interactions energy: -206.711 where: short stacking energy: -101.555 Base-Backbone interact. energy: -1.569 local terms energy: -146.881967 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -38.661 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -9.673 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: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -952.298739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.298739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.698739 (E_RNA) where: Base-Base interactions energy: -557.384 where: short stacking energy: -252.269 Base-Backbone interact. energy: -0.749 local terms energy: -300.565485 where: bonds (distance) C4'-P energy: -53.875 bonds (distance) P-C4' energy: -61.208 flat angles C4'-P-C4' energy: -59.650 flat angles P-C4'-P energy: -49.216 tors. eta vs tors. theta energy: -76.616 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: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -936.634712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.634712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.034712 (E_RNA) where: Base-Base interactions energy: -580.924 where: short stacking energy: -237.955 Base-Backbone interact. energy: -0.251 local terms energy: -261.859272 where: bonds (distance) C4'-P energy: -47.705 bonds (distance) P-C4' energy: -53.353 flat angles C4'-P-C4' energy: -60.938 flat angles P-C4'-P energy: -40.905 tors. eta vs tors. theta energy: -58.958 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: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -865.916414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.916414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.116414 (E_RNA) where: Base-Base interactions energy: -554.552 where: short stacking energy: -235.647 Base-Backbone interact. energy: 1.137 local terms energy: -283.701028 where: bonds (distance) C4'-P energy: -48.460 bonds (distance) P-C4' energy: -58.021 flat angles C4'-P-C4' energy: -61.412 flat angles P-C4'-P energy: -41.126 tors. eta vs tors. theta energy: -74.682 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: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -919.729247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.729247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.929247 (E_RNA) where: Base-Base interactions energy: -554.509 where: short stacking energy: -242.020 Base-Backbone interact. energy: -0.973 local terms energy: -272.446446 where: bonds (distance) C4'-P energy: -56.042 bonds (distance) P-C4' energy: -55.613 flat angles C4'-P-C4' energy: -59.387 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -69.849 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: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -806.090602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.090602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.290602 (E_RNA) where: Base-Base interactions energy: -491.911 where: short stacking energy: -217.032 Base-Backbone interact. energy: -0.619 local terms energy: -221.760520 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -42.233 flat angles C4'-P-C4' energy: -48.479 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -54.796 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: 6, replica: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -712.604008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.604008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.804008 (E_RNA) where: Base-Base interactions energy: -408.656 where: short stacking energy: -178.902 Base-Backbone interact. energy: 0.755 local terms energy: -212.902709 where: bonds (distance) C4'-P energy: -45.159 bonds (distance) P-C4' energy: -55.698 flat angles C4'-P-C4' energy: -52.841 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -34.291 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: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -707.572503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.572503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.972503 (E_RNA) where: Base-Base interactions energy: -404.657 where: short stacking energy: -168.416 Base-Backbone interact. energy: -0.561 local terms energy: -208.754271 where: bonds (distance) C4'-P energy: -47.692 bonds (distance) P-C4' energy: -51.093 flat angles C4'-P-C4' energy: -45.912 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -29.913 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: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -612.665250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.665250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.865250 (E_RNA) where: Base-Base interactions energy: -378.368 where: short stacking energy: -163.167 Base-Backbone interact. energy: 1.539 local terms energy: -189.036084 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -53.888 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -32.089 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: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -581.112803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.112803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.912803 (E_RNA) where: Base-Base interactions energy: -300.420 where: short stacking energy: -155.881 Base-Backbone interact. energy: -0.532 local terms energy: -191.960868 where: bonds (distance) C4'-P energy: -43.562 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -26.109 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: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -514.512323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.512323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.712323 (E_RNA) where: Base-Base interactions energy: -261.749 where: short stacking energy: -116.422 Base-Backbone interact. energy: 1.053 local terms energy: -162.016327 where: bonds (distance) C4'-P energy: -46.992 bonds (distance) P-C4' energy: -43.931 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -13.862 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: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -978.733736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.733736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.133736 (E_RNA) where: Base-Base interactions energy: -605.917 where: short stacking energy: -257.238 Base-Backbone interact. energy: -0.843 local terms energy: -278.373663 where: bonds (distance) C4'-P energy: -53.944 bonds (distance) P-C4' energy: -54.953 flat angles C4'-P-C4' energy: -58.339 flat angles P-C4'-P energy: -38.562 tors. eta vs tors. theta energy: -72.576 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: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -939.641450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.641450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.441450 (E_RNA) where: Base-Base interactions energy: -550.611 where: short stacking energy: -265.269 Base-Backbone interact. energy: -1.117 local terms energy: -299.714081 where: bonds (distance) C4'-P energy: -58.890 bonds (distance) P-C4' energy: -59.961 flat angles C4'-P-C4' energy: -62.950 flat angles P-C4'-P energy: -36.335 tors. eta vs tors. theta energy: -81.577 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: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -967.900796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.900796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.300796 (E_RNA) where: Base-Base interactions energy: -592.033 where: short stacking energy: -253.975 Base-Backbone interact. energy: -1.448 local terms energy: -280.819160 where: bonds (distance) C4'-P energy: -52.003 bonds (distance) P-C4' energy: -54.404 flat angles C4'-P-C4' energy: -61.715 flat angles P-C4'-P energy: -36.990 tors. eta vs tors. theta energy: -75.706 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: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -822.459666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.459666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.659666 (E_RNA) where: Base-Base interactions energy: -543.547 where: short stacking energy: -228.338 Base-Backbone interact. energy: 1.167 local terms energy: -251.280084 where: bonds (distance) C4'-P energy: -49.244 bonds (distance) P-C4' energy: -52.582 flat angles C4'-P-C4' energy: -55.554 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -61.480 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: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -803.693971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.693971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.093971 (E_RNA) where: Base-Base interactions energy: -481.898 where: short stacking energy: -226.927 Base-Backbone interact. energy: -1.769 local terms energy: -226.426916 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -49.426 flat angles C4'-P-C4' energy: -49.490 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -52.187 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: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -743.994854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.994854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.394854 (E_RNA) where: Base-Base interactions energy: -424.891 where: short stacking energy: -184.213 Base-Backbone interact. energy: -1.313 local terms energy: -224.190354 where: bonds (distance) C4'-P energy: -50.306 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -51.293 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: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -698.646886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.646886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.646886 (E_RNA) where: Base-Base interactions energy: -387.147 where: short stacking energy: -178.360 Base-Backbone interact. energy: -3.030 local terms energy: -218.469842 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -48.355 flat angles C4'-P-C4' energy: -51.156 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -43.191 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: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -620.824079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.824079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.024079 (E_RNA) where: Base-Base interactions energy: -388.376 where: short stacking energy: -168.422 Base-Backbone interact. energy: 0.110 local terms energy: -176.758547 where: bonds (distance) C4'-P energy: -35.783 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -37.178 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: 9, replica: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -596.205141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.205141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.605141 (E_RNA) where: Base-Base interactions energy: -309.805 where: short stacking energy: -148.936 Base-Backbone interact. energy: 1.512 local terms energy: -194.312129 where: bonds (distance) C4'-P energy: -47.136 bonds (distance) P-C4' energy: -38.825 flat angles C4'-P-C4' energy: -48.626 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -30.341 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: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -535.566923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.566923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.166923 (E_RNA) where: Base-Base interactions energy: -270.936 where: short stacking energy: -124.124 Base-Backbone interact. energy: 1.334 local terms energy: -179.564311 where: bonds (distance) C4'-P energy: -43.152 bonds (distance) P-C4' energy: -60.634 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -23.070 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: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -980.074472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.074472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.474472 (E_RNA) where: Base-Base interactions energy: -596.635 where: short stacking energy: -250.057 Base-Backbone interact. energy: -0.026 local terms energy: -289.813715 where: bonds (distance) C4'-P energy: -55.586 bonds (distance) P-C4' energy: -59.516 flat angles C4'-P-C4' energy: -62.008 flat angles P-C4'-P energy: -38.615 tors. eta vs tors. theta energy: -74.089 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: 2, replica: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1004.682448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.682448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.882448 (E_RNA) where: Base-Base interactions energy: -625.917 where: short stacking energy: -267.846 Base-Backbone interact. energy: -2.100 local terms energy: -284.865325 where: bonds (distance) C4'-P energy: -55.376 bonds (distance) P-C4' energy: -54.715 flat angles C4'-P-C4' energy: -63.890 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -77.762 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: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -939.149855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.149855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.349855 (E_RNA) where: Base-Base interactions energy: -560.270 where: short stacking energy: -259.261 Base-Backbone interact. energy: -0.484 local terms energy: -286.596221 where: bonds (distance) C4'-P energy: -57.641 bonds (distance) P-C4' energy: -54.159 flat angles C4'-P-C4' energy: -60.283 flat angles P-C4'-P energy: -37.386 tors. eta vs tors. theta energy: -77.127 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: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -815.501316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.501316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.701316 (E_RNA) where: Base-Base interactions energy: -541.999 where: short stacking energy: -237.209 Base-Backbone interact. energy: -1.600 local terms energy: -243.102716 where: bonds (distance) C4'-P energy: -46.757 bonds (distance) P-C4' energy: -46.397 flat angles C4'-P-C4' energy: -57.567 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -66.367 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: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -819.181505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.181505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.581505 (E_RNA) where: Base-Base interactions energy: -484.734 where: short stacking energy: -206.441 Base-Backbone interact. energy: 1.611 local terms energy: -242.458830 where: bonds (distance) C4'-P energy: -46.329 bonds (distance) P-C4' energy: -45.069 flat angles C4'-P-C4' energy: -61.860 flat angles P-C4'-P energy: -38.152 tors. eta vs tors. theta energy: -51.048 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: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -756.414168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.414168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.614168 (E_RNA) where: Base-Base interactions energy: -448.787 where: short stacking energy: -209.915 Base-Backbone interact. energy: -0.810 local terms energy: -215.017134 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -45.136 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -54.359 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: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -715.098761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.098761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.298761 (E_RNA) where: Base-Base interactions energy: -399.525 where: short stacking energy: -188.614 Base-Backbone interact. energy: -0.021 local terms energy: -223.752792 where: bonds (distance) C4'-P energy: -48.412 bonds (distance) P-C4' energy: -53.725 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -45.570 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: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -648.822090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.822090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.222090 (E_RNA) where: Base-Base interactions energy: -386.345 where: short stacking energy: -156.368 Base-Backbone interact. energy: 0.784 local terms energy: -205.661248 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -35.077 flat angles C4'-P-C4' energy: -52.872 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -44.033 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: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -641.119900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.119900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.319900 (E_RNA) where: Base-Base interactions energy: -342.468 where: short stacking energy: -150.720 Base-Backbone interact. energy: -0.796 local terms energy: -206.055918 where: bonds (distance) C4'-P energy: -38.704 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -49.398 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -42.714 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: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -565.504476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.504476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.704476 (E_RNA) where: Base-Base interactions energy: -296.678 where: short stacking energy: -136.059 Base-Backbone interact. energy: -0.422 local terms energy: -176.604631 where: bonds (distance) C4'-P energy: -54.819 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -25.816 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: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1017.033636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.033636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.433636 (E_RNA) where: Base-Base interactions energy: -635.596 where: short stacking energy: -274.353 Base-Backbone interact. energy: -1.942 local terms energy: -285.895482 where: bonds (distance) C4'-P energy: -51.878 bonds (distance) P-C4' energy: -55.690 flat angles C4'-P-C4' energy: -62.618 flat angles P-C4'-P energy: -34.927 tors. eta vs tors. theta energy: -80.782 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: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -976.482338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.482338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.882338 (E_RNA) where: Base-Base interactions energy: -598.357 where: short stacking energy: -256.701 Base-Backbone interact. energy: 0.039 local terms energy: -284.564821 where: bonds (distance) C4'-P energy: -50.838 bonds (distance) P-C4' energy: -59.645 flat angles C4'-P-C4' energy: -56.040 flat angles P-C4'-P energy: -49.088 tors. eta vs tors. theta energy: -68.953 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: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -934.488642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.488642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.688642 (E_RNA) where: Base-Base interactions energy: -556.999 where: short stacking energy: -266.805 Base-Backbone interact. energy: -0.384 local terms energy: -285.304942 where: bonds (distance) C4'-P energy: -54.254 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -64.798 flat angles P-C4'-P energy: -39.900 tors. eta vs tors. theta energy: -77.894 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: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -818.743962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.743962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.743962 (E_RNA) where: Base-Base interactions energy: -530.295 where: short stacking energy: -248.742 Base-Backbone interact. energy: -1.935 local terms energy: -259.513910 where: bonds (distance) C4'-P energy: -49.098 bonds (distance) P-C4' energy: -48.128 flat angles C4'-P-C4' energy: -58.920 flat angles P-C4'-P energy: -40.176 tors. eta vs tors. theta energy: -63.192 Dist. restrs. and SS energy: -27.000 (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: 34 Temperature: 1.100000 Total energy: -845.707810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.707810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.107810 (E_RNA) where: Base-Base interactions energy: -506.714 where: short stacking energy: -215.930 Base-Backbone interact. energy: -0.558 local terms energy: -244.835097 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -49.004 flat angles P-C4'-P energy: -40.245 tors. eta vs tors. theta energy: -64.794 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: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -784.961386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.961386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.361386 (E_RNA) where: Base-Base interactions energy: -453.571 where: short stacking energy: -207.523 Base-Backbone interact. energy: -1.652 local terms energy: -236.138249 where: bonds (distance) C4'-P energy: -49.362 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -48.427 flat angles P-C4'-P energy: -33.200 tors. eta vs tors. theta energy: -61.702 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: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -727.394194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.394194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.194194 (E_RNA) where: Base-Base interactions energy: -414.975 where: short stacking energy: -185.192 Base-Backbone interact. energy: -1.660 local terms energy: -222.558675 where: bonds (distance) C4'-P energy: -49.635 bonds (distance) P-C4' energy: -50.835 flat angles C4'-P-C4' energy: -53.296 flat angles P-C4'-P energy: -28.801 tors. eta vs tors. theta energy: -39.992 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: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -647.287844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.287844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.287844 (E_RNA) where: Base-Base interactions energy: -393.341 where: short stacking energy: -172.892 Base-Backbone interact. energy: -0.196 local terms energy: -181.751350 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -44.963 flat angles C4'-P-C4' energy: -38.733 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -42.753 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: 9, replica: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -579.329596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.329596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.729596 (E_RNA) where: Base-Base interactions energy: -291.924 where: short stacking energy: -126.185 Base-Backbone interact. energy: 0.379 local terms energy: -194.184662 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -49.068 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -34.837 tors. eta vs tors. theta energy: -17.822 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: 34 Temperature: 1.350000 Total energy: -580.741404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.741404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.341404 (E_RNA) where: Base-Base interactions energy: -294.006 where: short stacking energy: -117.743 Base-Backbone interact. energy: -1.067 local terms energy: -199.267630 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -51.172 flat angles C4'-P-C4' energy: -52.235 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -28.194 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: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1019.471887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.471887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.871887 (E_RNA) where: Base-Base interactions energy: -637.314 where: short stacking energy: -282.790 Base-Backbone interact. energy: -3.151 local terms energy: -285.406803 where: bonds (distance) C4'-P energy: -48.623 bonds (distance) P-C4' energy: -55.275 flat angles C4'-P-C4' energy: -61.332 flat angles P-C4'-P energy: -42.096 tors. eta vs tors. theta energy: -78.081 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: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -981.800140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.800140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.000140 (E_RNA) where: Base-Base interactions energy: -600.089 where: short stacking energy: -261.710 Base-Backbone interact. energy: 0.484 local terms energy: -290.395188 where: bonds (distance) C4'-P energy: -52.308 bonds (distance) P-C4' energy: -57.654 flat angles C4'-P-C4' energy: -60.189 flat angles P-C4'-P energy: -43.069 tors. eta vs tors. theta energy: -77.175 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: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -914.264635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.264635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.464635 (E_RNA) where: Base-Base interactions energy: -543.970 where: short stacking energy: -248.758 Base-Backbone interact. energy: -0.427 local terms energy: -278.067913 where: bonds (distance) C4'-P energy: -50.728 bonds (distance) P-C4' energy: -52.862 flat angles C4'-P-C4' energy: -61.588 flat angles P-C4'-P energy: -37.510 tors. eta vs tors. theta energy: -75.381 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: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -856.390029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.390029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.590029 (E_RNA) where: Base-Base interactions energy: -506.832 where: short stacking energy: -228.080 Base-Backbone interact. energy: -0.579 local terms energy: -257.179255 where: bonds (distance) C4'-P energy: -52.133 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -54.305 flat angles P-C4'-P energy: -43.896 tors. eta vs tors. theta energy: -61.601 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: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -810.614160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.614160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.814160 (E_RNA) where: Base-Base interactions energy: -511.721 where: short stacking energy: -235.665 Base-Backbone interact. energy: -0.963 local terms energy: -269.129906 where: bonds (distance) C4'-P energy: -54.626 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -62.636 flat angles P-C4'-P energy: -37.761 tors. eta vs tors. theta energy: -67.973 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: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -740.215274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.215274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.215274 (E_RNA) where: Base-Base interactions energy: -427.264 where: short stacking energy: -205.733 Base-Backbone interact. energy: -0.128 local terms energy: -222.822738 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -59.073 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -53.668 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: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -722.877074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.877074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.077074 (E_RNA) where: Base-Base interactions energy: -403.956 where: short stacking energy: -197.267 Base-Backbone interact. energy: -0.854 local terms energy: -226.266357 where: bonds (distance) C4'-P energy: -44.506 bonds (distance) P-C4' energy: -54.188 flat angles C4'-P-C4' energy: -44.549 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -54.928 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: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -632.643355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.643355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.643355 (E_RNA) where: Base-Base interactions energy: -354.200 where: short stacking energy: -158.698 Base-Backbone interact. energy: -1.045 local terms energy: -187.398226 where: bonds (distance) C4'-P energy: -41.442 bonds (distance) P-C4' energy: -48.621 flat angles C4'-P-C4' energy: -55.809 flat angles P-C4'-P energy: -5.350 tors. eta vs tors. theta energy: -36.176 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: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -590.314993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.314993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.514993 (E_RNA) where: Base-Base interactions energy: -330.583 where: short stacking energy: -128.345 Base-Backbone interact. energy: -0.843 local terms energy: -194.088959 where: bonds (distance) C4'-P energy: -54.602 bonds (distance) P-C4' energy: -47.323 flat angles C4'-P-C4' energy: -45.093 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -20.870 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: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -584.638885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.638885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.438885 (E_RNA) where: Base-Base interactions energy: -308.063 where: short stacking energy: -136.658 Base-Backbone interact. energy: -0.575 local terms energy: -187.801131 where: bonds (distance) C4'-P energy: -32.306 bonds (distance) P-C4' energy: -58.271 flat angles C4'-P-C4' energy: -49.442 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -25.723 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: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1020.622311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.622311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.022311 (E_RNA) where: Base-Base interactions energy: -621.517 where: short stacking energy: -265.612 Base-Backbone interact. energy: -1.477 local terms energy: -304.028914 where: bonds (distance) C4'-P energy: -56.182 bonds (distance) P-C4' energy: -58.488 flat angles C4'-P-C4' energy: -60.124 flat angles P-C4'-P energy: -44.984 tors. eta vs tors. theta energy: -84.251 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: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -978.318092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.318092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.518092 (E_RNA) where: Base-Base interactions energy: -601.967 where: short stacking energy: -252.748 Base-Backbone interact. energy: -0.762 local terms energy: -283.788707 where: bonds (distance) C4'-P energy: -58.719 bonds (distance) P-C4' energy: -53.148 flat angles C4'-P-C4' energy: -59.293 flat angles P-C4'-P energy: -36.329 tors. eta vs tors. theta energy: -76.301 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: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -932.922453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.922453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.322453 (E_RNA) where: Base-Base interactions energy: -569.254 where: short stacking energy: -253.023 Base-Backbone interact. energy: 1.341 local terms energy: -271.409454 where: bonds (distance) C4'-P energy: -50.258 bonds (distance) P-C4' energy: -50.599 flat angles C4'-P-C4' energy: -54.845 flat angles P-C4'-P energy: -40.239 tors. eta vs tors. theta energy: -75.468 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: 4, replica: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -877.697712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.697712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.097712 (E_RNA) where: Base-Base interactions energy: -512.117 where: short stacking energy: -241.098 Base-Backbone interact. energy: -0.855 local terms energy: -271.125796 where: bonds (distance) C4'-P energy: -59.162 bonds (distance) P-C4' energy: -52.754 flat angles C4'-P-C4' energy: -53.764 flat angles P-C4'-P energy: -42.430 tors. eta vs tors. theta energy: -63.015 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: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -789.863708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.863708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.863708 (E_RNA) where: Base-Base interactions energy: -513.689 where: short stacking energy: -230.989 Base-Backbone interact. energy: -0.397 local terms energy: -248.778340 where: bonds (distance) C4'-P energy: -44.003 bonds (distance) P-C4' energy: -54.604 flat angles C4'-P-C4' energy: -46.473 flat angles P-C4'-P energy: -40.344 tors. eta vs tors. theta energy: -63.355 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -765.686988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.686988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.886988 (E_RNA) where: Base-Base interactions energy: -434.954 where: short stacking energy: -206.535 Base-Backbone interact. energy: -1.373 local terms energy: -237.560631 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -47.537 flat angles C4'-P-C4' energy: -51.459 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -59.074 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: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -742.048637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.048637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.048637 (E_RNA) where: Base-Base interactions energy: -411.538 where: short stacking energy: -198.633 Base-Backbone interact. energy: -0.906 local terms energy: -239.604752 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -55.487 flat angles C4'-P-C4' energy: -53.668 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -48.881 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: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -632.255871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.255871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.255871 (E_RNA) where: Base-Base interactions energy: -357.915 where: short stacking energy: -155.334 Base-Backbone interact. energy: -0.469 local terms energy: -183.872454 where: bonds (distance) C4'-P energy: -41.421 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -47.686 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -29.842 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: 36 Temperature: 1.300000 Total energy: -599.120396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.120396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.320396 (E_RNA) where: Base-Base interactions energy: -343.939 where: short stacking energy: -158.566 Base-Backbone interact. energy: 1.885 local terms energy: -165.266666 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -37.182 flat angles C4'-P-C4' energy: -44.828 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -30.020 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: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -591.808035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.808035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.008035 (E_RNA) where: Base-Base interactions energy: -358.547 where: short stacking energy: -152.707 Base-Backbone interact. energy: 2.881 local terms energy: -171.341799 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -43.121 flat angles C4'-P-C4' energy: -47.422 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -18.575 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: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1011.861431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.861431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.661431 (E_RNA) where: Base-Base interactions energy: -618.297 where: short stacking energy: -268.393 Base-Backbone interact. energy: -1.427 local terms energy: -303.936780 where: bonds (distance) C4'-P energy: -56.535 bonds (distance) P-C4' energy: -58.412 flat angles C4'-P-C4' energy: -67.726 flat angles P-C4'-P energy: -40.644 tors. eta vs tors. theta energy: -80.619 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: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -975.264030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.264030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.464030 (E_RNA) where: Base-Base interactions energy: -602.657 where: short stacking energy: -263.807 Base-Backbone interact. energy: 0.652 local terms energy: -281.459338 where: bonds (distance) C4'-P energy: -53.155 bonds (distance) P-C4' energy: -55.975 flat angles C4'-P-C4' energy: -62.716 flat angles P-C4'-P energy: -37.227 tors. eta vs tors. theta energy: -72.386 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: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -932.455794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.455794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.855794 (E_RNA) where: Base-Base interactions energy: -563.865 where: short stacking energy: -249.912 Base-Backbone interact. energy: -0.836 local terms energy: -274.154722 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -55.714 flat angles C4'-P-C4' energy: -64.859 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -73.403 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: 4, replica: 9 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -878.484741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.484741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.884741 (E_RNA) where: Base-Base interactions energy: -514.155 where: short stacking energy: -232.140 Base-Backbone interact. energy: -1.599 local terms energy: -269.130512 where: bonds (distance) C4'-P energy: -49.659 bonds (distance) P-C4' energy: -55.740 flat angles C4'-P-C4' energy: -56.554 flat angles P-C4'-P energy: -41.146 tors. eta vs tors. theta energy: -66.031 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: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -779.414401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.414401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.414401 (E_RNA) where: Base-Base interactions energy: -490.806 where: short stacking energy: -236.568 Base-Backbone interact. energy: -0.978 local terms energy: -260.629849 where: bonds (distance) C4'-P energy: -56.954 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -56.428 flat angles P-C4'-P energy: -40.636 tors. eta vs tors. theta energy: -60.449 Dist. restrs. and SS energy: -27.000 (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: 37 Temperature: 1.150000 Total energy: -747.503424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.503424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.703424 (E_RNA) where: Base-Base interactions energy: -431.210 where: short stacking energy: -215.621 Base-Backbone interact. energy: 0.666 local terms energy: -225.159044 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -51.925 flat angles C4'-P-C4' energy: -50.079 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -55.502 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: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -752.893964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.893964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.293964 (E_RNA) where: Base-Base interactions energy: -438.018 where: short stacking energy: -181.795 Base-Backbone interact. energy: -0.305 local terms energy: -220.970572 where: bonds (distance) C4'-P energy: -46.077 bonds (distance) P-C4' energy: -46.860 flat angles C4'-P-C4' energy: -54.819 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -42.226 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: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -623.529471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.529471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.929471 (E_RNA) where: Base-Base interactions energy: -323.806 where: short stacking energy: -143.754 Base-Backbone interact. energy: 0.399 local terms energy: -206.522783 where: bonds (distance) C4'-P energy: -34.101 bonds (distance) P-C4' energy: -51.525 flat angles C4'-P-C4' energy: -41.651 flat angles P-C4'-P energy: -42.797 tors. eta vs tors. theta energy: -36.449 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: 37 Temperature: 1.300000 Total energy: -622.900040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.900040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.300040 (E_RNA) where: Base-Base interactions energy: -336.715 where: short stacking energy: -147.944 Base-Backbone interact. energy: -0.964 local terms energy: -191.621538 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -55.482 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -34.281 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: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -544.265675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.265675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.465675 (E_RNA) where: Base-Base interactions energy: -319.483 where: short stacking energy: -126.282 Base-Backbone interact. energy: 2.673 local terms energy: -162.655707 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -20.430 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: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1021.100140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.100140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.100140 (E_RNA) where: Base-Base interactions energy: -622.763 where: short stacking energy: -260.087 Base-Backbone interact. energy: -4.023 local terms energy: -304.315024 where: bonds (distance) C4'-P energy: -58.322 bonds (distance) P-C4' energy: -61.291 flat angles C4'-P-C4' energy: -65.321 flat angles P-C4'-P energy: -41.220 tors. eta vs tors. theta energy: -78.161 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: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -936.080014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.080014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.280014 (E_RNA) where: Base-Base interactions energy: -579.735 where: short stacking energy: -253.753 Base-Backbone interact. energy: -0.714 local terms energy: -263.831037 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -51.868 flat angles C4'-P-C4' energy: -62.697 flat angles P-C4'-P energy: -48.272 tors. eta vs tors. theta energy: -63.711 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: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -938.622458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.622458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.022458 (E_RNA) where: Base-Base interactions energy: -556.639 where: short stacking energy: -258.178 Base-Backbone interact. energy: -2.174 local terms energy: -286.209006 where: bonds (distance) C4'-P energy: -54.019 bonds (distance) P-C4' energy: -56.261 flat angles C4'-P-C4' energy: -58.390 flat angles P-C4'-P energy: -43.667 tors. eta vs tors. theta energy: -73.872 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: 4, replica: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -874.561250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.561250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.761250 (E_RNA) where: Base-Base interactions energy: -517.639 where: short stacking energy: -238.431 Base-Backbone interact. energy: -1.305 local terms energy: -263.817793 where: bonds (distance) C4'-P energy: -45.607 bonds (distance) P-C4' energy: -51.278 flat angles C4'-P-C4' energy: -64.087 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: -66.835 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: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -833.212818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.212818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.412818 (E_RNA) where: Base-Base interactions energy: -546.785 where: short stacking energy: -237.594 Base-Backbone interact. energy: -1.320 local terms energy: -256.307756 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -53.526 flat angles C4'-P-C4' energy: -63.276 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -67.095 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: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -749.807317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.807317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.207317 (E_RNA) where: Base-Base interactions energy: -424.466 where: short stacking energy: -191.648 Base-Backbone interact. energy: -0.047 local terms energy: -231.694475 where: bonds (distance) C4'-P energy: -48.577 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -45.321 flat angles P-C4'-P energy: -40.444 tors. eta vs tors. theta energy: -53.398 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: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -753.624170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.624170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.824170 (E_RNA) where: Base-Base interactions energy: -449.900 where: short stacking energy: -188.789 Base-Backbone interact. energy: -1.368 local terms energy: -210.556049 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -43.955 flat angles P-C4'-P energy: -34.942 tors. eta vs tors. theta energy: -46.487 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: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -663.195003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.195003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.795003 (E_RNA) where: Base-Base interactions energy: -395.407 where: short stacking energy: -172.471 Base-Backbone interact. energy: -0.791 local terms energy: -180.596667 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -48.914 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -27.572 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: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -617.921297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.921297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.921297 (E_RNA) where: Base-Base interactions energy: -324.151 where: short stacking energy: -146.303 Base-Backbone interact. energy: 4.350 local terms energy: -208.120545 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -46.152 flat angles C4'-P-C4' energy: -54.765 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -34.859 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: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -574.181196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.181196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.581196 (E_RNA) where: Base-Base interactions energy: -313.707 where: short stacking energy: -139.225 Base-Backbone interact. energy: -1.929 local terms energy: -200.944962 where: bonds (distance) C4'-P energy: -35.395 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -57.222 flat angles P-C4'-P energy: -34.852 tors. eta vs tors. theta energy: -28.809 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: 39 Temperature: 0.900000 Total energy: -988.910356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.910356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.310356 (E_RNA) where: Base-Base interactions energy: -613.972 where: short stacking energy: -251.836 Base-Backbone interact. energy: -2.046 local terms energy: -279.292314 where: bonds (distance) C4'-P energy: -46.754 bonds (distance) P-C4' energy: -54.169 flat angles C4'-P-C4' energy: -59.002 flat angles P-C4'-P energy: -45.177 tors. eta vs tors. theta energy: -74.191 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: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -938.923060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.923060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.323060 (E_RNA) where: Base-Base interactions energy: -563.956 where: short stacking energy: -265.675 Base-Backbone interact. energy: -1.473 local terms energy: -279.893763 where: bonds (distance) C4'-P energy: -48.916 bonds (distance) P-C4' energy: -54.726 flat angles C4'-P-C4' energy: -61.866 flat angles P-C4'-P energy: -36.135 tors. eta vs tors. theta energy: -78.251 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: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -933.601881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.601881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.401881 (E_RNA) where: Base-Base interactions energy: -570.986 where: short stacking energy: -252.766 Base-Backbone interact. energy: -2.176 local terms energy: -272.240073 where: bonds (distance) C4'-P energy: -55.798 bonds (distance) P-C4' energy: -54.955 flat angles C4'-P-C4' energy: -57.568 flat angles P-C4'-P energy: -35.319 tors. eta vs tors. theta energy: -68.600 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: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -861.660423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.660423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.860423 (E_RNA) where: Base-Base interactions energy: -548.286 where: short stacking energy: -236.385 Base-Backbone interact. energy: -2.764 local terms energy: -281.810509 where: bonds (distance) C4'-P energy: -55.789 bonds (distance) P-C4' energy: -53.917 flat angles C4'-P-C4' energy: -53.518 flat angles P-C4'-P energy: -41.932 tors. eta vs tors. theta energy: -76.654 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: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -850.561398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.561398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.961398 (E_RNA) where: Base-Base interactions energy: -503.652 where: short stacking energy: -229.251 Base-Backbone interact. energy: -1.814 local terms energy: -251.495798 where: bonds (distance) C4'-P energy: -55.383 bonds (distance) P-C4' energy: -52.812 flat angles C4'-P-C4' energy: -57.413 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -56.210 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: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -821.761917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.761917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.761917 (E_RNA) where: Base-Base interactions energy: -495.676 where: short stacking energy: -225.338 Base-Backbone interact. energy: -2.608 local terms energy: -233.477719 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -52.372 flat angles C4'-P-C4' energy: -51.449 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -62.879 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: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -751.887506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.887506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.887506 (E_RNA) where: Base-Base interactions energy: -444.373 where: short stacking energy: -203.389 Base-Backbone interact. energy: -0.697 local terms energy: -216.817378 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -49.258 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -51.668 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: 8, replica: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -624.570564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.570564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.770564 (E_RNA) where: Base-Base interactions energy: -352.233 where: short stacking energy: -140.170 Base-Backbone interact. energy: -0.430 local terms energy: -180.107270 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -29.649 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: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -591.815998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.815998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.215998 (E_RNA) where: Base-Base interactions energy: -316.859 where: short stacking energy: -146.010 Base-Backbone interact. energy: -1.170 local terms energy: -180.186891 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -51.063 flat angles C4'-P-C4' energy: -38.781 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -25.740 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: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -587.570612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.570612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.770612 (E_RNA) where: Base-Base interactions energy: -343.308 where: short stacking energy: -150.904 Base-Backbone interact. energy: -0.306 local terms energy: -179.156984 where: bonds (distance) C4'-P energy: -46.377 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -44.987 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -18.689 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: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1008.399729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.399729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.799729 (E_RNA) where: Base-Base interactions energy: -635.064 where: short stacking energy: -265.182 Base-Backbone interact. energy: -2.452 local terms energy: -277.283014 where: bonds (distance) C4'-P energy: -52.293 bonds (distance) P-C4' energy: -53.514 flat angles C4'-P-C4' energy: -56.146 flat angles P-C4'-P energy: -38.803 tors. eta vs tors. theta energy: -76.527 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: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -929.808194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.808194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.208194 (E_RNA) where: Base-Base interactions energy: -572.586 where: short stacking energy: -262.794 Base-Backbone interact. energy: -0.879 local terms energy: -262.744157 where: bonds (distance) C4'-P energy: -52.076 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -58.086 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -76.063 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: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -876.740270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.740270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.940270 (E_RNA) where: Base-Base interactions energy: -576.709 where: short stacking energy: -250.180 Base-Backbone interact. energy: -0.352 local terms energy: -270.878999 where: bonds (distance) C4'-P energy: -43.727 bonds (distance) P-C4' energy: -53.593 flat angles C4'-P-C4' energy: -59.566 flat angles P-C4'-P energy: -42.433 tors. eta vs tors. theta energy: -71.560 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: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -906.531139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.531139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.931139 (E_RNA) where: Base-Base interactions energy: -572.791 where: short stacking energy: -240.935 Base-Backbone interact. energy: -1.325 local terms energy: -238.815881 where: bonds (distance) C4'-P energy: -46.129 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -49.598 flat angles P-C4'-P energy: -36.226 tors. eta vs tors. theta energy: -60.627 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: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -880.910031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.910031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.910031 (E_RNA) where: Base-Base interactions energy: -543.754 where: short stacking energy: -229.629 Base-Backbone interact. energy: -1.769 local terms energy: -245.386352 where: bonds (distance) C4'-P energy: -42.696 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -62.438 flat angles P-C4'-P energy: -40.371 tors. eta vs tors. theta energy: -62.393 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: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -801.690051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.690051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.890051 (E_RNA) where: Base-Base interactions energy: -479.921 where: short stacking energy: -205.661 Base-Backbone interact. energy: -0.670 local terms energy: -229.298409 where: bonds (distance) C4'-P energy: -50.876 bonds (distance) P-C4' energy: -46.592 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -38.483 tors. eta vs tors. theta energy: -51.629 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: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -721.896158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.896158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.296158 (E_RNA) where: Base-Base interactions energy: -400.003 where: short stacking energy: -164.165 Base-Backbone interact. energy: -0.154 local terms energy: -228.139062 where: bonds (distance) C4'-P energy: -34.428 bonds (distance) P-C4' energy: -56.012 flat angles C4'-P-C4' energy: -54.653 flat angles P-C4'-P energy: -36.836 tors. eta vs tors. theta energy: -46.209 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: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -602.659838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.659838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.059838 (E_RNA) where: Base-Base interactions energy: -312.159 where: short stacking energy: -133.597 Base-Backbone interact. energy: -0.041 local terms energy: -196.859563 where: bonds (distance) C4'-P energy: -50.914 bonds (distance) P-C4' energy: -49.295 flat angles C4'-P-C4' energy: -48.090 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -20.501 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: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -544.056390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.056390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.056390 (E_RNA) where: Base-Base interactions energy: -291.116 where: short stacking energy: -116.437 Base-Backbone interact. energy: -1.108 local terms energy: -188.832549 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -31.511 tors. eta vs tors. theta energy: -23.889 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: 10, replica: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -600.615650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.615650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.815650 (E_RNA) where: Base-Base interactions energy: -320.306 where: short stacking energy: -143.842 Base-Backbone interact. energy: 3.134 local terms energy: -191.643926 where: bonds (distance) C4'-P energy: -47.011 bonds (distance) P-C4' energy: -52.717 flat angles C4'-P-C4' energy: -41.637 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -29.862 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: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -999.852314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.852314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.252314 (E_RNA) where: Base-Base interactions energy: -620.319 where: short stacking energy: -256.821 Base-Backbone interact. energy: -1.764 local terms energy: -284.169144 where: bonds (distance) C4'-P energy: -46.962 bonds (distance) P-C4' energy: -56.611 flat angles C4'-P-C4' energy: -64.976 flat angles P-C4'-P energy: -44.647 tors. eta vs tors. theta energy: -70.973 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: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -935.654562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.654562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.854562 (E_RNA) where: Base-Base interactions energy: -563.253 where: short stacking energy: -243.907 Base-Backbone interact. energy: -0.443 local terms energy: -280.158070 where: bonds (distance) C4'-P energy: -50.507 bonds (distance) P-C4' energy: -59.357 flat angles C4'-P-C4' energy: -66.218 flat angles P-C4'-P energy: -36.947 tors. eta vs tors. theta energy: -67.129 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: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -878.577018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.577018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.777018 (E_RNA) where: Base-Base interactions energy: -567.776 where: short stacking energy: -246.887 Base-Backbone interact. energy: -1.265 local terms energy: -280.735779 where: bonds (distance) C4'-P energy: -55.378 bonds (distance) P-C4' energy: -55.126 flat angles C4'-P-C4' energy: -57.439 flat angles P-C4'-P energy: -38.841 tors. eta vs tors. theta energy: -73.952 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: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -932.025872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.025872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.025872 (E_RNA) where: Base-Base interactions energy: -577.286 where: short stacking energy: -248.723 Base-Backbone interact. energy: -0.558 local terms energy: -264.181444 where: bonds (distance) C4'-P energy: -47.565 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -56.251 flat angles P-C4'-P energy: -38.536 tors. eta vs tors. theta energy: -75.285 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: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -869.819316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.819316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.019316 (E_RNA) where: Base-Base interactions energy: -526.494 where: short stacking energy: -245.884 Base-Backbone interact. energy: 0.353 local terms energy: -251.878322 where: bonds (distance) C4'-P energy: -52.360 bonds (distance) P-C4' energy: -47.107 flat angles C4'-P-C4' energy: -47.937 flat angles P-C4'-P energy: -33.472 tors. eta vs tors. theta energy: -71.001 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: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -817.515291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.515291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.515291 (E_RNA) where: Base-Base interactions energy: -477.353 where: short stacking energy: -205.596 Base-Backbone interact. energy: 0.588 local terms energy: -250.751008 where: bonds (distance) C4'-P energy: -55.373 bonds (distance) P-C4' energy: -51.369 flat angles C4'-P-C4' energy: -55.874 flat angles P-C4'-P energy: -35.417 tors. eta vs tors. theta energy: -52.717 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: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -699.680034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.680034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.080034 (E_RNA) where: Base-Base interactions energy: -396.723 where: short stacking energy: -177.459 Base-Backbone interact. energy: 2.694 local terms energy: -212.051080 where: bonds (distance) C4'-P energy: -51.254 bonds (distance) P-C4' energy: -47.389 flat angles C4'-P-C4' energy: -44.386 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -40.347 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: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -601.964607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.964607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.964607 (E_RNA) where: Base-Base interactions energy: -321.897 where: short stacking energy: -135.940 Base-Backbone interact. energy: -0.752 local terms energy: -189.316037 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -35.961 flat angles C4'-P-C4' energy: -51.266 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -27.079 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: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -503.540906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.540906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.540906 (E_RNA) where: Base-Base interactions energy: -281.193 where: short stacking energy: -113.512 Base-Backbone interact. energy: 4.195 local terms energy: -163.542640 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -40.174 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -11.283 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: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -564.931882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.931882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.331882 (E_RNA) where: Base-Base interactions energy: -283.233 where: short stacking energy: -131.087 Base-Backbone interact. energy: 0.042 local terms energy: -188.141175 where: bonds (distance) C4'-P energy: -59.492 bonds (distance) P-C4' energy: -34.391 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -23.454 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: 42 Temperature: 0.900000 Total energy: -968.242859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.242859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.642859 (E_RNA) where: Base-Base interactions energy: -583.295 where: short stacking energy: -254.218 Base-Backbone interact. energy: 0.243 local terms energy: -291.590287 where: bonds (distance) C4'-P energy: -54.195 bonds (distance) P-C4' energy: -58.596 flat angles C4'-P-C4' energy: -60.964 flat angles P-C4'-P energy: -44.270 tors. eta vs tors. theta energy: -73.566 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: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -970.041756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.041756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.041756 (E_RNA) where: Base-Base interactions energy: -603.927 where: short stacking energy: -249.874 Base-Backbone interact. energy: -1.402 local terms energy: -274.712780 where: bonds (distance) C4'-P energy: -50.239 bonds (distance) P-C4' energy: -56.411 flat angles C4'-P-C4' energy: -59.405 flat angles P-C4'-P energy: -48.743 tors. eta vs tors. theta energy: -59.914 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: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -937.277476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.277476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.677476 (E_RNA) where: Base-Base interactions energy: -583.743 where: short stacking energy: -250.794 Base-Backbone interact. energy: -1.130 local terms energy: -258.804661 where: bonds (distance) C4'-P energy: -56.645 bonds (distance) P-C4' energy: -49.909 flat angles C4'-P-C4' energy: -56.727 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -62.189 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: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -835.078885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.078885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.278885 (E_RNA) where: Base-Base interactions energy: -538.186 where: short stacking energy: -259.209 Base-Backbone interact. energy: -0.881 local terms energy: -267.212353 where: bonds (distance) C4'-P energy: -51.096 bonds (distance) P-C4' energy: -50.565 flat angles C4'-P-C4' energy: -50.221 flat angles P-C4'-P energy: -36.675 tors. eta vs tors. theta energy: -78.655 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: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -843.465041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.465041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.665041 (E_RNA) where: Base-Base interactions energy: -516.216 where: short stacking energy: -233.871 Base-Backbone interact. energy: -1.051 local terms energy: -234.398066 where: bonds (distance) C4'-P energy: -51.878 bonds (distance) P-C4' energy: -45.496 flat angles C4'-P-C4' energy: -53.444 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -51.728 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: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -805.082959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.082959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.482959 (E_RNA) where: Base-Base interactions energy: -462.941 where: short stacking energy: -202.757 Base-Backbone interact. energy: 1.124 local terms energy: -249.666515 where: bonds (distance) C4'-P energy: -51.965 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -56.563 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -59.579 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: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -736.601619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.601619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.001619 (E_RNA) where: Base-Base interactions energy: -424.348 where: short stacking energy: -200.030 Base-Backbone interact. energy: -1.209 local terms energy: -217.444550 where: bonds (distance) C4'-P energy: -43.336 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -45.096 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -54.086 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: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -603.610174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.610174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.010174 (E_RNA) where: Base-Base interactions energy: -316.927 where: short stacking energy: -141.921 Base-Backbone interact. energy: -1.148 local terms energy: -191.934641 where: bonds (distance) C4'-P energy: -44.438 bonds (distance) P-C4' energy: -50.195 flat angles C4'-P-C4' energy: -42.285 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -29.564 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: 42 Temperature: 1.300000 Total energy: -617.476260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.476260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.676260 (E_RNA) where: Base-Base interactions energy: -340.908 where: short stacking energy: -137.260 Base-Backbone interact. energy: 5.327 local terms energy: -190.095862 where: bonds (distance) C4'-P energy: -41.345 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -46.761 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -34.329 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: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -493.610403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.610403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.810403 (E_RNA) where: Base-Base interactions energy: -244.734 where: short stacking energy: -121.552 Base-Backbone interact. energy: -1.106 local terms energy: -173.970834 where: bonds (distance) C4'-P energy: -37.020 bonds (distance) P-C4' energy: -37.587 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -35.172 tors. eta vs tors. theta energy: -21.019 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: 43 Temperature: 0.900000 Total energy: -958.017401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.017401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.417401 (E_RNA) where: Base-Base interactions energy: -584.092 where: short stacking energy: -240.394 Base-Backbone interact. energy: 0.636 local terms energy: -280.960541 where: bonds (distance) C4'-P energy: -54.116 bonds (distance) P-C4' energy: -60.697 flat angles C4'-P-C4' energy: -57.656 flat angles P-C4'-P energy: -39.695 tors. eta vs tors. theta energy: -68.796 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: 2, replica: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -955.577836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.577836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.977836 (E_RNA) where: Base-Base interactions energy: -597.118 where: short stacking energy: -255.722 Base-Backbone interact. energy: -3.008 local terms energy: -261.851631 where: bonds (distance) C4'-P energy: -53.891 bonds (distance) P-C4' energy: -49.954 flat angles C4'-P-C4' energy: -49.693 flat angles P-C4'-P energy: -39.684 tors. eta vs tors. theta energy: -68.630 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: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1014.540701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.540701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.940701 (E_RNA) where: Base-Base interactions energy: -657.730 where: short stacking energy: -273.208 Base-Backbone interact. energy: -1.037 local terms energy: -262.173559 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -50.788 flat angles C4'-P-C4' energy: -55.865 flat angles P-C4'-P energy: -37.088 tors. eta vs tors. theta energy: -76.267 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: 4, replica: 9 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -873.185269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.185269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.585269 (E_RNA) where: Base-Base interactions energy: -540.692 where: short stacking energy: -237.181 Base-Backbone interact. energy: 2.171 local terms energy: -241.064830 where: bonds (distance) C4'-P energy: -49.839 bonds (distance) P-C4' energy: -53.227 flat angles C4'-P-C4' energy: -55.746 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -59.482 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: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -787.036759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.036759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.036759 (E_RNA) where: Base-Base interactions energy: -524.648 where: short stacking energy: -223.425 Base-Backbone interact. energy: -0.413 local terms energy: -234.975810 where: bonds (distance) C4'-P energy: -50.176 bonds (distance) P-C4' energy: -56.106 flat angles C4'-P-C4' energy: -38.154 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -67.082 Dist. restrs. and SS energy: -27.000 (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: 43 Temperature: 1.150000 Total energy: -814.765391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.765391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.765391 (E_RNA) where: Base-Base interactions energy: -489.384 where: short stacking energy: -189.238 Base-Backbone interact. energy: -0.180 local terms energy: -235.201809 where: bonds (distance) C4'-P energy: -50.943 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -53.018 flat angles P-C4'-P energy: -35.804 tors. eta vs tors. theta energy: -50.046 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: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -742.901735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.901735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.101735 (E_RNA) where: Base-Base interactions energy: -422.837 where: short stacking energy: -180.557 Base-Backbone interact. energy: 0.435 local terms energy: -228.699230 where: bonds (distance) C4'-P energy: -44.100 bonds (distance) P-C4' energy: -59.614 flat angles C4'-P-C4' energy: -56.984 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -43.023 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: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -642.031152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.031152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.231152 (E_RNA) where: Base-Base interactions energy: -345.525 where: short stacking energy: -159.047 Base-Backbone interact. energy: -1.081 local terms energy: -203.625066 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -41.690 flat angles C4'-P-C4' energy: -50.937 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -42.235 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: 43 Temperature: 1.300000 Total energy: -569.492865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.492865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.092865 (E_RNA) where: Base-Base interactions energy: -307.189 where: short stacking energy: -128.176 Base-Backbone interact. energy: 0.429 local terms energy: -176.333687 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -47.943 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -17.121 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: 10, replica: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -607.584792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.584792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.384792 (E_RNA) where: Base-Base interactions energy: -334.093 where: short stacking energy: -147.637 Base-Backbone interact. energy: -0.978 local terms energy: -184.313777 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -52.568 flat angles C4'-P-C4' energy: -44.390 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -25.095 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: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1006.901607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.901607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.301607 (E_RNA) where: Base-Base interactions energy: -626.058 where: short stacking energy: -264.990 Base-Backbone interact. energy: -5.618 local terms energy: -281.626452 where: bonds (distance) C4'-P energy: -52.391 bonds (distance) P-C4' energy: -50.168 flat angles C4'-P-C4' energy: -62.293 flat angles P-C4'-P energy: -39.736 tors. eta vs tors. theta energy: -77.038 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: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -955.183195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.183195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.583195 (E_RNA) where: Base-Base interactions energy: -579.119 where: short stacking energy: -248.093 Base-Backbone interact. energy: -2.426 local terms energy: -280.038323 where: bonds (distance) C4'-P energy: -52.018 bonds (distance) P-C4' energy: -57.464 flat angles C4'-P-C4' energy: -58.570 flat angles P-C4'-P energy: -44.223 tors. eta vs tors. theta energy: -67.764 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: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -978.774146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.774146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.174146 (E_RNA) where: Base-Base interactions energy: -602.430 where: short stacking energy: -245.705 Base-Backbone interact. energy: -0.886 local terms energy: -281.857820 where: bonds (distance) C4'-P energy: -55.371 bonds (distance) P-C4' energy: -50.260 flat angles C4'-P-C4' energy: -59.312 flat angles P-C4'-P energy: -45.043 tors. eta vs tors. theta energy: -71.872 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: 4, replica: 9 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -888.241962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.241962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.441962 (E_RNA) where: Base-Base interactions energy: -539.299 where: short stacking energy: -233.644 Base-Backbone interact. energy: -0.351 local terms energy: -256.791630 where: bonds (distance) C4'-P energy: -48.309 bonds (distance) P-C4' energy: -52.228 flat angles C4'-P-C4' energy: -54.953 flat angles P-C4'-P energy: -36.267 tors. eta vs tors. theta energy: -65.035 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: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -849.693250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.693250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.893250 (E_RNA) where: Base-Base interactions energy: -519.540 where: short stacking energy: -220.692 Base-Backbone interact. energy: -1.260 local terms energy: -237.093560 where: bonds (distance) C4'-P energy: -49.442 bonds (distance) P-C4' energy: -46.127 flat angles C4'-P-C4' energy: -50.894 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -54.358 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: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -761.002002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.002002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.202002 (E_RNA) where: Base-Base interactions energy: -487.388 where: short stacking energy: -209.799 Base-Backbone interact. energy: -1.739 local terms energy: -243.074878 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -46.259 flat angles P-C4'-P energy: -38.012 tors. eta vs tors. theta energy: -67.807 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: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -711.972213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.972213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.572213 (E_RNA) where: Base-Base interactions energy: -413.699 where: short stacking energy: -180.462 Base-Backbone interact. energy: 0.393 local terms energy: -212.265308 where: bonds (distance) C4'-P energy: -42.117 bonds (distance) P-C4' energy: -50.121 flat angles C4'-P-C4' energy: -51.789 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -36.342 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: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -672.432506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.432506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.432506 (E_RNA) where: Base-Base interactions energy: -369.275 where: short stacking energy: -156.153 Base-Backbone interact. energy: -0.036 local terms energy: -213.121784 where: bonds (distance) C4'-P energy: -48.971 bonds (distance) P-C4' energy: -50.208 flat angles C4'-P-C4' energy: -51.720 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -31.560 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: 44 Temperature: 1.300000 Total energy: -622.441321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.441321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.441321 (E_RNA) where: Base-Base interactions energy: -352.308 where: short stacking energy: -156.931 Base-Backbone interact. energy: 0.021 local terms energy: -180.153542 where: bonds (distance) C4'-P energy: -48.231 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -21.099 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: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -600.875810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.875810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.875810 (E_RNA) where: Base-Base interactions energy: -324.760 where: short stacking energy: -123.245 Base-Backbone interact. energy: -1.863 local terms energy: -184.252096 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -36.594 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -23.008 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: 45 Temperature: 0.900000 Total energy: -996.678678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.678678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.078678 (E_RNA) where: Base-Base interactions energy: -620.062 where: short stacking energy: -262.913 Base-Backbone interact. energy: -3.238 local terms energy: -279.778725 where: bonds (distance) C4'-P energy: -52.229 bonds (distance) P-C4' energy: -53.527 flat angles C4'-P-C4' energy: -56.945 flat angles P-C4'-P energy: -45.400 tors. eta vs tors. theta energy: -71.677 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: 2, replica: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1007.051638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.051638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.451638 (E_RNA) where: Base-Base interactions energy: -624.155 where: short stacking energy: -261.657 Base-Backbone interact. energy: -1.306 local terms energy: -287.990788 where: bonds (distance) C4'-P energy: -58.578 bonds (distance) P-C4' energy: -57.524 flat angles C4'-P-C4' energy: -60.309 flat angles P-C4'-P energy: -42.055 tors. eta vs tors. theta energy: -69.525 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: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -896.374127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.374127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.774127 (E_RNA) where: Base-Base interactions energy: -550.669 where: short stacking energy: -238.605 Base-Backbone interact. energy: 1.310 local terms energy: -253.415058 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -45.317 flat angles C4'-P-C4' energy: -63.867 flat angles P-C4'-P energy: -37.732 tors. eta vs tors. theta energy: -64.543 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: 4, replica: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -882.512629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.512629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.312629 (E_RNA) where: Base-Base interactions energy: -531.225 where: short stacking energy: -238.531 Base-Backbone interact. energy: -1.367 local terms energy: -261.720930 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -58.319 flat angles C4'-P-C4' energy: -55.181 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -70.708 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: 45 Temperature: 1.100000 Total energy: -839.592688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.592688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.792688 (E_RNA) where: Base-Base interactions energy: -485.329 where: short stacking energy: -221.175 Base-Backbone interact. energy: -1.650 local terms energy: -260.813665 where: bonds (distance) C4'-P energy: -53.090 bonds (distance) P-C4' energy: -62.347 flat angles C4'-P-C4' energy: -49.961 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -62.273 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: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -751.536994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.536994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.736994 (E_RNA) where: Base-Base interactions energy: -484.763 where: short stacking energy: -202.484 Base-Backbone interact. energy: -3.875 local terms energy: -234.098905 where: bonds (distance) C4'-P energy: -50.404 bonds (distance) P-C4' energy: -50.387 flat angles C4'-P-C4' energy: -60.122 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -52.828 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: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -704.049403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.049403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.249403 (E_RNA) where: Base-Base interactions energy: -400.489 where: short stacking energy: -173.075 Base-Backbone interact. energy: 0.493 local terms energy: -212.253884 where: bonds (distance) C4'-P energy: -46.380 bonds (distance) P-C4' energy: -50.245 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -42.784 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: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -662.434019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.434019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.234019 (E_RNA) where: Base-Base interactions energy: -374.974 where: short stacking energy: -165.045 Base-Backbone interact. energy: -0.062 local terms energy: -199.197522 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -50.141 flat angles C4'-P-C4' energy: -42.160 flat angles P-C4'-P energy: -38.337 tors. eta vs tors. theta energy: -29.663 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: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -615.515593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.515593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.715593 (E_RNA) where: Base-Base interactions energy: -322.829 where: short stacking energy: -135.307 Base-Backbone interact. energy: 1.464 local terms energy: -202.350903 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -48.228 flat angles C4'-P-C4' energy: -49.866 flat angles P-C4'-P energy: -30.841 tors. eta vs tors. theta energy: -29.026 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: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -600.081290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.081290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.281290 (E_RNA) where: Base-Base interactions energy: -307.291 where: short stacking energy: -135.840 Base-Backbone interact. energy: -0.467 local terms energy: -200.523086 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -55.691 flat angles C4'-P-C4' energy: -48.616 flat angles P-C4'-P energy: -30.649 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: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1047.463292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.463292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.863292 (E_RNA) where: Base-Base interactions energy: -661.310 where: short stacking energy: -281.841 Base-Backbone interact. energy: 3.572 local terms energy: -296.125385 where: bonds (distance) C4'-P energy: -53.249 bonds (distance) P-C4' energy: -54.229 flat angles C4'-P-C4' energy: -66.395 flat angles P-C4'-P energy: -43.382 tors. eta vs tors. theta energy: -78.871 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: 2, replica: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -986.653583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.653583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.653583 (E_RNA) where: Base-Base interactions energy: -609.285 where: short stacking energy: -250.331 Base-Backbone interact. energy: -0.151 local terms energy: -287.217055 where: bonds (distance) C4'-P energy: -60.754 bonds (distance) P-C4' energy: -57.578 flat angles C4'-P-C4' energy: -51.733 flat angles P-C4'-P energy: -42.147 tors. eta vs tors. theta energy: -75.006 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: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -910.412274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.412274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.812274 (E_RNA) where: Base-Base interactions energy: -547.135 where: short stacking energy: -244.796 Base-Backbone interact. energy: -0.429 local terms energy: -269.248684 where: bonds (distance) C4'-P energy: -51.553 bonds (distance) P-C4' energy: -58.424 flat angles C4'-P-C4' energy: -54.040 flat angles P-C4'-P energy: -41.638 tors. eta vs tors. theta energy: -63.594 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: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -906.550491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.550491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.550491 (E_RNA) where: Base-Base interactions energy: -552.295 where: short stacking energy: -224.459 Base-Backbone interact. energy: 0.234 local terms energy: -264.489380 where: bonds (distance) C4'-P energy: -45.351 bonds (distance) P-C4' energy: -58.629 flat angles C4'-P-C4' energy: -58.958 flat angles P-C4'-P energy: -35.851 tors. eta vs tors. theta energy: -65.701 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: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -842.663561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.663561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.863561 (E_RNA) where: Base-Base interactions energy: -518.200 where: short stacking energy: -222.881 Base-Backbone interact. energy: -1.012 local terms energy: -231.651294 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -49.300 flat angles C4'-P-C4' energy: -53.687 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -56.295 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: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -753.607198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.607198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.807198 (E_RNA) where: Base-Base interactions energy: -493.259 where: short stacking energy: -219.454 Base-Backbone interact. energy: 0.858 local terms energy: -232.406277 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -48.447 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -59.208 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: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -622.918328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.918328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.118328 (E_RNA) where: Base-Base interactions energy: -331.203 where: short stacking energy: -132.029 Base-Backbone interact. energy: 0.088 local terms energy: -200.002729 where: bonds (distance) C4'-P energy: -44.753 bonds (distance) P-C4' energy: -49.301 flat angles C4'-P-C4' energy: -41.640 flat angles P-C4'-P energy: -36.444 tors. eta vs tors. theta energy: -27.865 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: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -675.604322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.604322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.804322 (E_RNA) where: Base-Base interactions energy: -370.464 where: short stacking energy: -178.146 Base-Backbone interact. energy: -1.772 local terms energy: -211.568430 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -54.018 flat angles C4'-P-C4' energy: -59.097 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -37.007 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: 46 Temperature: 1.300000 Total energy: -629.085917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.085917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.485917 (E_RNA) where: Base-Base interactions energy: -336.798 where: short stacking energy: -149.132 Base-Backbone interact. energy: -0.566 local terms energy: -198.121620 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -47.997 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -27.762 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: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -568.769296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.769296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.369296 (E_RNA) where: Base-Base interactions energy: -323.379 where: short stacking energy: -128.869 Base-Backbone interact. energy: 2.689 local terms energy: -161.678957 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -41.387 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -16.423 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: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1038.281575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.281575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.481575 (E_RNA) where: Base-Base interactions energy: -656.868 where: short stacking energy: -284.322 Base-Backbone interact. energy: -0.768 local terms energy: -288.845424 where: bonds (distance) C4'-P energy: -53.375 bonds (distance) P-C4' energy: -54.184 flat angles C4'-P-C4' energy: -62.064 flat angles P-C4'-P energy: -37.398 tors. eta vs tors. theta energy: -81.825 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: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -943.527909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.527909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.927909 (E_RNA) where: Base-Base interactions energy: -586.056 where: short stacking energy: -267.419 Base-Backbone interact. energy: -1.032 local terms energy: -262.840475 where: bonds (distance) C4'-P energy: -46.920 bonds (distance) P-C4' energy: -47.562 flat angles C4'-P-C4' energy: -51.262 flat angles P-C4'-P energy: -48.672 tors. eta vs tors. theta energy: -68.425 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: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -968.998337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.998337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.198337 (E_RNA) where: Base-Base interactions energy: -595.686 where: short stacking energy: -252.373 Base-Backbone interact. energy: -1.844 local terms energy: -279.668373 where: bonds (distance) C4'-P energy: -51.433 bonds (distance) P-C4' energy: -55.068 flat angles C4'-P-C4' energy: -56.159 flat angles P-C4'-P energy: -39.786 tors. eta vs tors. theta energy: -77.223 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: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -922.630279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.630279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.830279 (E_RNA) where: Base-Base interactions energy: -565.944 where: short stacking energy: -249.288 Base-Backbone interact. energy: 1.259 local terms energy: -266.145533 where: bonds (distance) C4'-P energy: -55.857 bonds (distance) P-C4' energy: -51.161 flat angles C4'-P-C4' energy: -53.453 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -70.918 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: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -888.579856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.579856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.779856 (E_RNA) where: Base-Base interactions energy: -538.031 where: short stacking energy: -227.427 Base-Backbone interact. energy: -0.175 local terms energy: -258.573373 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -55.277 flat angles C4'-P-C4' energy: -60.410 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -65.744 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: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -752.799881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.799881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.799881 (E_RNA) where: Base-Base interactions energy: -477.045 where: short stacking energy: -222.180 Base-Backbone interact. energy: -1.032 local terms energy: -247.723290 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -57.427 flat angles C4'-P-C4' energy: -51.052 flat angles P-C4'-P energy: -38.999 tors. eta vs tors. theta energy: -59.018 Dist. restrs. and SS energy: -27.000 (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: 47 Temperature: 1.200000 Total energy: -639.782450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.782450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.182450 (E_RNA) where: Base-Base interactions energy: -337.317 where: short stacking energy: -171.904 Base-Backbone interact. energy: 1.562 local terms energy: -210.426673 where: bonds (distance) C4'-P energy: -49.891 bonds (distance) P-C4' energy: -52.290 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -31.769 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: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -649.020627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.020627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.420627 (E_RNA) where: Base-Base interactions energy: -359.378 where: short stacking energy: -156.588 Base-Backbone interact. energy: -1.960 local terms energy: -194.082285 where: bonds (distance) C4'-P energy: -45.467 bonds (distance) P-C4' energy: -44.804 flat angles C4'-P-C4' energy: -40.380 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -35.019 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: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -647.794562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.794562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.994562 (E_RNA) where: Base-Base interactions energy: -370.708 where: short stacking energy: -153.398 Base-Backbone interact. energy: -0.420 local terms energy: -184.866708 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -43.889 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -43.275 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: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -560.793666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.793666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.793666 (E_RNA) where: Base-Base interactions energy: -289.665 where: short stacking energy: -129.714 Base-Backbone interact. energy: -1.943 local terms energy: -179.186252 where: bonds (distance) C4'-P energy: -47.436 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -40.128 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -26.199 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: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1030.599044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.599044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.999044 (E_RNA) where: Base-Base interactions energy: -645.125 where: short stacking energy: -274.321 Base-Backbone interact. energy: -0.904 local terms energy: -290.969861 where: bonds (distance) C4'-P energy: -47.575 bonds (distance) P-C4' energy: -56.374 flat angles C4'-P-C4' energy: -70.322 flat angles P-C4'-P energy: -35.419 tors. eta vs tors. theta energy: -81.280 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: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -949.250885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.250885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.650885 (E_RNA) where: Base-Base interactions energy: -595.199 where: short stacking energy: -249.341 Base-Backbone interact. energy: 0.776 local terms energy: -261.227948 where: bonds (distance) C4'-P energy: -59.514 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -62.506 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -65.352 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: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -971.826061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.826061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.026061 (E_RNA) where: Base-Base interactions energy: -609.323 where: short stacking energy: -257.099 Base-Backbone interact. energy: -4.062 local terms energy: -266.640881 where: bonds (distance) C4'-P energy: -54.063 bonds (distance) P-C4' energy: -48.296 flat angles C4'-P-C4' energy: -65.084 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -72.246 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: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -891.734113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.734113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.134113 (E_RNA) where: Base-Base interactions energy: -525.089 where: short stacking energy: -223.891 Base-Backbone interact. energy: -0.587 local terms energy: -272.458266 where: bonds (distance) C4'-P energy: -55.169 bonds (distance) P-C4' energy: -55.901 flat angles C4'-P-C4' energy: -60.316 flat angles P-C4'-P energy: -38.020 tors. eta vs tors. theta energy: -63.053 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: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -883.988249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.988249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.988249 (E_RNA) where: Base-Base interactions energy: -523.860 where: short stacking energy: -230.496 Base-Backbone interact. energy: 1.589 local terms energy: -271.716448 where: bonds (distance) C4'-P energy: -50.098 bonds (distance) P-C4' energy: -59.244 flat angles C4'-P-C4' energy: -55.976 flat angles P-C4'-P energy: -34.979 tors. eta vs tors. theta energy: -71.419 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: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -766.492962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.492962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.692962 (E_RNA) where: Base-Base interactions energy: -497.742 where: short stacking energy: -231.934 Base-Backbone interact. energy: -0.415 local terms energy: -239.535615 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -50.415 flat angles C4'-P-C4' energy: -51.673 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -58.047 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: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -635.730301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.730301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.930301 (E_RNA) where: Base-Base interactions energy: -332.168 where: short stacking energy: -147.357 Base-Backbone interact. energy: -1.542 local terms energy: -210.220523 where: bonds (distance) C4'-P energy: -48.828 bonds (distance) P-C4' energy: -56.750 flat angles C4'-P-C4' energy: -51.420 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -26.244 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: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -632.890093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.890093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.890093 (E_RNA) where: Base-Base interactions energy: -359.803 where: short stacking energy: -168.573 Base-Backbone interact. energy: 0.308 local terms energy: -183.395062 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -36.293 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: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -637.439641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.439641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.239641 (E_RNA) where: Base-Base interactions energy: -355.230 where: short stacking energy: -164.668 Base-Backbone interact. energy: -1.446 local terms energy: -192.564233 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -49.534 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -32.956 tors. eta vs tors. theta energy: -34.178 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: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -581.113421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.113421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.313421 (E_RNA) where: Base-Base interactions energy: -295.890 where: short stacking energy: -146.366 Base-Backbone interact. energy: 0.770 local terms energy: -194.194319 where: bonds (distance) C4'-P energy: -47.670 bonds (distance) P-C4' energy: -38.351 flat angles C4'-P-C4' energy: -47.072 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -33.691 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: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1022.151565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.151565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.551565 (E_RNA) where: Base-Base interactions energy: -624.135 where: short stacking energy: -269.692 Base-Backbone interact. energy: -0.666 local terms energy: -303.750656 where: bonds (distance) C4'-P energy: -55.885 bonds (distance) P-C4' energy: -49.772 flat angles C4'-P-C4' energy: -65.886 flat angles P-C4'-P energy: -47.229 tors. eta vs tors. theta energy: -84.978 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: 2, replica: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -978.839370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.839370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.239370 (E_RNA) where: Base-Base interactions energy: -605.710 where: short stacking energy: -261.125 Base-Backbone interact. energy: -2.047 local terms energy: -277.482510 where: bonds (distance) C4'-P energy: -52.899 bonds (distance) P-C4' energy: -57.527 flat angles C4'-P-C4' energy: -51.994 flat angles P-C4'-P energy: -37.486 tors. eta vs tors. theta energy: -77.577 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: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -940.885549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.885549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.085549 (E_RNA) where: Base-Base interactions energy: -580.679 where: short stacking energy: -259.230 Base-Backbone interact. energy: -1.297 local terms energy: -267.109594 where: bonds (distance) C4'-P energy: -47.630 bonds (distance) P-C4' energy: -46.337 flat angles C4'-P-C4' energy: -54.436 flat angles P-C4'-P energy: -42.175 tors. eta vs tors. theta energy: -76.531 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: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -887.121534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.121534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.521534 (E_RNA) where: Base-Base interactions energy: -539.518 where: short stacking energy: -234.156 Base-Backbone interact. energy: -0.310 local terms energy: -253.693382 where: bonds (distance) C4'-P energy: -51.249 bonds (distance) P-C4' energy: -57.654 flat angles C4'-P-C4' energy: -47.762 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -66.996 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: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -885.309390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.309390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.509390 (E_RNA) where: Base-Base interactions energy: -533.934 where: short stacking energy: -228.308 Base-Backbone interact. energy: -0.517 local terms energy: -259.058037 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -59.323 flat angles C4'-P-C4' energy: -54.407 flat angles P-C4'-P energy: -36.484 tors. eta vs tors. theta energy: -65.144 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: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -783.773877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.773877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.973877 (E_RNA) where: Base-Base interactions energy: -506.571 where: short stacking energy: -240.894 Base-Backbone interact. energy: -0.112 local terms energy: -248.291052 where: bonds (distance) C4'-P energy: -39.970 bonds (distance) P-C4' energy: -45.883 flat angles C4'-P-C4' energy: -53.933 flat angles P-C4'-P energy: -37.092 tors. eta vs tors. theta energy: -71.413 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: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -637.850668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.850668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.850668 (E_RNA) where: Base-Base interactions energy: -348.654 where: short stacking energy: -155.653 Base-Backbone interact. energy: 0.778 local terms energy: -199.974647 where: bonds (distance) C4'-P energy: -35.581 bonds (distance) P-C4' energy: -53.332 flat angles C4'-P-C4' energy: -42.859 flat angles P-C4'-P energy: -33.204 tors. eta vs tors. theta energy: -34.999 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: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -668.127333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.127333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.327333 (E_RNA) where: Base-Base interactions energy: -366.377 where: short stacking energy: -168.382 Base-Backbone interact. energy: -0.156 local terms energy: -209.793520 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -44.408 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -46.860 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: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -607.976411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.976411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.376411 (E_RNA) where: Base-Base interactions energy: -314.339 where: short stacking energy: -144.439 Base-Backbone interact. energy: -0.414 local terms energy: -199.623550 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -50.033 flat angles C4'-P-C4' energy: -53.366 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -32.536 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: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -583.860986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.860986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.060986 (E_RNA) where: Base-Base interactions energy: -303.510 where: short stacking energy: -135.904 Base-Backbone interact. energy: -0.221 local terms energy: -188.330170 where: bonds (distance) C4'-P energy: -45.487 bonds (distance) P-C4' energy: -47.802 flat angles C4'-P-C4' energy: -41.161 flat angles P-C4'-P energy: -37.800 tors. eta vs tors. theta energy: -16.080 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: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1027.175185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.175185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.575185 (E_RNA) where: Base-Base interactions energy: -657.417 where: short stacking energy: -278.595 Base-Backbone interact. energy: -0.331 local terms energy: -275.827181 where: bonds (distance) C4'-P energy: -51.385 bonds (distance) P-C4' energy: -48.292 flat angles C4'-P-C4' energy: -61.551 flat angles P-C4'-P energy: -40.391 tors. eta vs tors. theta energy: -74.208 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: 2, replica: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -968.517615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.517615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.517615 (E_RNA) where: Base-Base interactions energy: -598.994 where: short stacking energy: -266.153 Base-Backbone interact. energy: 0.433 local terms energy: -279.956548 where: bonds (distance) C4'-P energy: -53.899 bonds (distance) P-C4' energy: -49.040 flat angles C4'-P-C4' energy: -60.743 flat angles P-C4'-P energy: -42.842 tors. eta vs tors. theta energy: -73.432 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: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -920.384372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.384372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.784372 (E_RNA) where: Base-Base interactions energy: -570.219 where: short stacking energy: -249.405 Base-Backbone interact. energy: 3.249 local terms energy: -259.815031 where: bonds (distance) C4'-P energy: -46.911 bonds (distance) P-C4' energy: -50.675 flat angles C4'-P-C4' energy: -57.601 flat angles P-C4'-P energy: -32.189 tors. eta vs tors. theta energy: -72.439 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: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -879.767457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.767457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.167457 (E_RNA) where: Base-Base interactions energy: -537.378 where: short stacking energy: -236.130 Base-Backbone interact. energy: -1.137 local terms energy: -247.652201 where: bonds (distance) C4'-P energy: -53.013 bonds (distance) P-C4' energy: -46.077 flat angles C4'-P-C4' energy: -49.818 flat angles P-C4'-P energy: -32.674 tors. eta vs tors. theta energy: -66.071 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: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -874.321155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.321155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.321155 (E_RNA) where: Base-Base interactions energy: -514.619 where: short stacking energy: -203.482 Base-Backbone interact. energy: -0.045 local terms energy: -269.657217 where: bonds (distance) C4'-P energy: -47.339 bonds (distance) P-C4' energy: -52.643 flat angles C4'-P-C4' energy: -58.181 flat angles P-C4'-P energy: -43.484 tors. eta vs tors. theta energy: -68.010 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: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -793.505941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.505941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.705941 (E_RNA) where: Base-Base interactions energy: -485.478 where: short stacking energy: -226.663 Base-Backbone interact. energy: -2.443 local terms energy: -276.784370 where: bonds (distance) C4'-P energy: -50.551 bonds (distance) P-C4' energy: -58.928 flat angles C4'-P-C4' energy: -59.441 flat angles P-C4'-P energy: -43.517 tors. eta vs tors. theta energy: -64.348 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: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -699.920923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.920923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.920923 (E_RNA) where: Base-Base interactions energy: -395.005 where: short stacking energy: -180.740 Base-Backbone interact. energy: 2.306 local terms energy: -217.221544 where: bonds (distance) C4'-P energy: -45.030 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -44.619 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -47.418 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: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -649.721357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.721357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.921357 (E_RNA) where: Base-Base interactions energy: -353.665 where: short stacking energy: -156.413 Base-Backbone interact. energy: 1.673 local terms energy: -205.929846 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -52.511 flat angles C4'-P-C4' energy: -46.681 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -34.676 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: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -597.516446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.516446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.916446 (E_RNA) where: Base-Base interactions energy: -318.785 where: short stacking energy: -146.224 Base-Backbone interact. energy: 0.847 local terms energy: -185.978420 where: bonds (distance) C4'-P energy: -46.540 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -32.030 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: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -582.863885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.863885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.063885 (E_RNA) where: Base-Base interactions energy: -296.771 where: short stacking energy: -138.006 Base-Backbone interact. energy: -0.525 local terms energy: -193.767469 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -40.951 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -32.173 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: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1020.660643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.660643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.860643 (E_RNA) where: Base-Base interactions energy: -642.528 where: short stacking energy: -283.538 Base-Backbone interact. energy: 2.943 local terms energy: -289.275434 where: bonds (distance) C4'-P energy: -49.825 bonds (distance) P-C4' energy: -59.564 flat angles C4'-P-C4' energy: -60.138 flat angles P-C4'-P energy: -42.313 tors. eta vs tors. theta energy: -77.436 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: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -987.853004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.853004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.053004 (E_RNA) where: Base-Base interactions energy: -600.257 where: short stacking energy: -251.889 Base-Backbone interact. energy: -2.348 local terms energy: -293.448383 where: bonds (distance) C4'-P energy: -52.072 bonds (distance) P-C4' energy: -65.023 flat angles C4'-P-C4' energy: -60.937 flat angles P-C4'-P energy: -39.163 tors. eta vs tors. theta energy: -76.253 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: 3, replica: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -950.092957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.092957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.492957 (E_RNA) where: Base-Base interactions energy: -574.737 where: short stacking energy: -235.562 Base-Backbone interact. energy: -1.601 local terms energy: -280.155122 where: bonds (distance) C4'-P energy: -51.669 bonds (distance) P-C4' energy: -55.724 flat angles C4'-P-C4' energy: -57.947 flat angles P-C4'-P energy: -42.290 tors. eta vs tors. theta energy: -72.525 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: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -891.517997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.517997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.917997 (E_RNA) where: Base-Base interactions energy: -525.633 where: short stacking energy: -231.056 Base-Backbone interact. energy: -0.207 local terms energy: -272.077275 where: bonds (distance) C4'-P energy: -51.317 bonds (distance) P-C4' energy: -60.134 flat angles C4'-P-C4' energy: -43.772 flat angles P-C4'-P energy: -40.615 tors. eta vs tors. theta energy: -76.240 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: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -861.078955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.078955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.478955 (E_RNA) where: Base-Base interactions energy: -531.545 where: short stacking energy: -234.456 Base-Backbone interact. energy: -0.701 local terms energy: -235.232825 where: bonds (distance) C4'-P energy: -51.502 bonds (distance) P-C4' energy: -35.518 flat angles C4'-P-C4' energy: -49.330 flat angles P-C4'-P energy: -30.484 tors. eta vs tors. theta energy: -68.399 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: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -802.082019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.082019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.282019 (E_RNA) where: Base-Base interactions energy: -513.805 where: short stacking energy: -217.299 Base-Backbone interact. energy: -0.793 local terms energy: -258.683928 where: bonds (distance) C4'-P energy: -58.177 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -57.871 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -69.806 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: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -695.408800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.408800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.808800 (E_RNA) where: Base-Base interactions energy: -372.858 where: short stacking energy: -174.337 Base-Backbone interact. energy: -0.295 local terms energy: -228.655538 where: bonds (distance) C4'-P energy: -51.086 bonds (distance) P-C4' energy: -53.828 flat angles C4'-P-C4' energy: -63.315 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -43.034 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: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -678.651354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.651354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.651354 (E_RNA) where: Base-Base interactions energy: -352.899 where: short stacking energy: -161.869 Base-Backbone interact. energy: -0.614 local terms energy: -235.137406 where: bonds (distance) C4'-P energy: -55.155 bonds (distance) P-C4' energy: -57.947 flat angles C4'-P-C4' energy: -50.478 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -39.771 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: 51 Temperature: 1.300000 Total energy: -587.006270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.006270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.406270 (E_RNA) where: Base-Base interactions energy: -308.689 where: short stacking energy: -146.328 Base-Backbone interact. energy: -0.855 local terms energy: -183.861757 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -51.921 flat angles C4'-P-C4' energy: -41.173 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -24.057 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: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -582.967276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.967276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.367276 (E_RNA) where: Base-Base interactions energy: -313.819 where: short stacking energy: -149.500 Base-Backbone interact. energy: -1.076 local terms energy: -174.472570 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -47.842 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -33.095 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: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1011.940443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.940443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.140443 (E_RNA) where: Base-Base interactions energy: -642.730 where: short stacking energy: -284.850 Base-Backbone interact. energy: -1.209 local terms energy: -276.201842 where: bonds (distance) C4'-P energy: -52.010 bonds (distance) P-C4' energy: -53.490 flat angles C4'-P-C4' energy: -60.200 flat angles P-C4'-P energy: -37.780 tors. eta vs tors. theta energy: -72.722 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: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1008.899474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.899474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.299474 (E_RNA) where: Base-Base interactions energy: -626.017 where: short stacking energy: -266.345 Base-Backbone interact. energy: -0.229 local terms energy: -289.054208 where: bonds (distance) C4'-P energy: -57.121 bonds (distance) P-C4' energy: -60.926 flat angles C4'-P-C4' energy: -61.296 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -75.503 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: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -950.817496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.817496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.017496 (E_RNA) where: Base-Base interactions energy: -587.985 where: short stacking energy: -257.080 Base-Backbone interact. energy: -0.178 local terms energy: -270.855268 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -52.642 flat angles C4'-P-C4' energy: -57.353 flat angles P-C4'-P energy: -38.221 tors. eta vs tors. theta energy: -74.336 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: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -882.043101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.043101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.443101 (E_RNA) where: Base-Base interactions energy: -518.830 where: short stacking energy: -216.628 Base-Backbone interact. energy: -1.739 local terms energy: -267.873809 where: bonds (distance) C4'-P energy: -49.782 bonds (distance) P-C4' energy: -55.134 flat angles C4'-P-C4' energy: -61.638 flat angles P-C4'-P energy: -35.165 tors. eta vs tors. theta energy: -66.154 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: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -883.895167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.895167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.095167 (E_RNA) where: Base-Base interactions energy: -541.272 where: short stacking energy: -247.673 Base-Backbone interact. energy: -0.876 local terms energy: -249.946790 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -49.149 flat angles C4'-P-C4' energy: -62.428 flat angles P-C4'-P energy: -36.045 tors. eta vs tors. theta energy: -71.349 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: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -802.056990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.056990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.256990 (E_RNA) where: Base-Base interactions energy: -524.748 where: short stacking energy: -220.153 Base-Backbone interact. energy: 1.151 local terms energy: -249.660422 where: bonds (distance) C4'-P energy: -48.036 bonds (distance) P-C4' energy: -53.303 flat angles C4'-P-C4' energy: -53.904 flat angles P-C4'-P energy: -38.157 tors. eta vs tors. theta energy: -56.261 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: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -709.837840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.837840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.237840 (E_RNA) where: Base-Base interactions energy: -384.007 where: short stacking energy: -174.451 Base-Backbone interact. energy: 0.140 local terms energy: -232.371449 where: bonds (distance) C4'-P energy: -60.747 bonds (distance) P-C4' energy: -55.939 flat angles C4'-P-C4' energy: -43.629 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -49.542 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: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -704.984684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.984684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.984684 (E_RNA) where: Base-Base interactions energy: -389.001 where: short stacking energy: -170.852 Base-Backbone interact. energy: -1.087 local terms energy: -224.896868 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -58.199 flat angles C4'-P-C4' energy: -50.845 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -46.497 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: 52 Temperature: 1.300000 Total energy: -578.721534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.721534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.121534 (E_RNA) where: Base-Base interactions energy: -317.846 where: short stacking energy: -134.283 Base-Backbone interact. energy: -0.064 local terms energy: -167.211703 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -51.006 flat angles C4'-P-C4' energy: -49.075 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -15.142 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: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -595.578646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.578646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.378646 (E_RNA) where: Base-Base interactions energy: -307.626 where: short stacking energy: -140.983 Base-Backbone interact. energy: -1.033 local terms energy: -198.719203 where: bonds (distance) C4'-P energy: -49.777 bonds (distance) P-C4' energy: -54.423 flat angles C4'-P-C4' energy: -48.308 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -29.502 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: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1022.123420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.123420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.523420 (E_RNA) where: Base-Base interactions energy: -632.493 where: short stacking energy: -271.462 Base-Backbone interact. energy: -3.714 local terms energy: -292.316631 where: bonds (distance) C4'-P energy: -55.927 bonds (distance) P-C4' energy: -51.292 flat angles C4'-P-C4' energy: -61.570 flat angles P-C4'-P energy: -46.122 tors. eta vs tors. theta energy: -77.405 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: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1011.696706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.696706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.096706 (E_RNA) where: Base-Base interactions energy: -650.814 where: short stacking energy: -267.529 Base-Backbone interact. energy: -0.422 local terms energy: -266.861102 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -55.959 flat angles C4'-P-C4' energy: -58.386 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -72.342 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: 3, replica: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -971.581524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.581524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.981524 (E_RNA) where: Base-Base interactions energy: -594.719 where: short stacking energy: -266.463 Base-Backbone interact. energy: -0.802 local terms energy: -282.461211 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -59.340 flat angles C4'-P-C4' energy: -63.992 flat angles P-C4'-P energy: -40.503 tors. eta vs tors. theta energy: -73.764 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: 4, replica: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -902.620466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.620466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.420466 (E_RNA) where: Base-Base interactions energy: -529.238 where: short stacking energy: -252.429 Base-Backbone interact. energy: -0.330 local terms energy: -284.852619 where: bonds (distance) C4'-P energy: -58.705 bonds (distance) P-C4' energy: -51.384 flat angles C4'-P-C4' energy: -60.646 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -79.448 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: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -848.717826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.717826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.117826 (E_RNA) where: Base-Base interactions energy: -512.380 where: short stacking energy: -230.294 Base-Backbone interact. energy: -1.000 local terms energy: -241.737723 where: bonds (distance) C4'-P energy: -46.667 bonds (distance) P-C4' energy: -51.173 flat angles C4'-P-C4' energy: -47.852 flat angles P-C4'-P energy: -36.376 tors. eta vs tors. theta energy: -59.670 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: 6, replica: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -798.557674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.557674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.757674 (E_RNA) where: Base-Base interactions energy: -520.143 where: short stacking energy: -219.387 Base-Backbone interact. energy: -0.717 local terms energy: -248.896789 where: bonds (distance) C4'-P energy: -42.960 bonds (distance) P-C4' energy: -53.997 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -41.108 tors. eta vs tors. theta energy: -61.123 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: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -726.730156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.730156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.130156 (E_RNA) where: Base-Base interactions energy: -410.642 where: short stacking energy: -185.761 Base-Backbone interact. energy: -0.719 local terms energy: -221.769787 where: bonds (distance) C4'-P energy: -50.673 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -50.020 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: 53 Temperature: 1.250000 Total energy: -618.818402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.818402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.018402 (E_RNA) where: Base-Base interactions energy: -350.230 where: short stacking energy: -150.092 Base-Backbone interact. energy: -0.349 local terms energy: -176.439883 where: bonds (distance) C4'-P energy: -42.158 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -26.666 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: 53 Temperature: 1.300000 Total energy: -657.907249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.907249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.107249 (E_RNA) where: Base-Base interactions energy: -344.330 where: short stacking energy: -149.574 Base-Backbone interact. energy: -3.538 local terms energy: -218.239388 where: bonds (distance) C4'-P energy: -50.737 bonds (distance) P-C4' energy: -55.815 flat angles C4'-P-C4' energy: -41.789 flat angles P-C4'-P energy: -35.291 tors. eta vs tors. theta energy: -34.608 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: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -624.663262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.663262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.063262 (E_RNA) where: Base-Base interactions energy: -361.574 where: short stacking energy: -155.420 Base-Backbone interact. energy: 1.699 local terms energy: -171.187875 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -34.733 flat angles C4'-P-C4' energy: -45.976 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -30.560 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: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1030.983484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.983484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.183484 (E_RNA) where: Base-Base interactions energy: -654.171 where: short stacking energy: -276.816 Base-Backbone interact. energy: -1.413 local terms energy: -283.599869 where: bonds (distance) C4'-P energy: -53.871 bonds (distance) P-C4' energy: -44.371 flat angles C4'-P-C4' energy: -58.539 flat angles P-C4'-P energy: -48.139 tors. eta vs tors. theta energy: -78.680 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: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1009.933974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.933974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.133974 (E_RNA) where: Base-Base interactions energy: -642.764 where: short stacking energy: -274.402 Base-Backbone interact. energy: -2.228 local terms energy: -273.141886 where: bonds (distance) C4'-P energy: -47.208 bonds (distance) P-C4' energy: -52.139 flat angles C4'-P-C4' energy: -58.727 flat angles P-C4'-P energy: -38.804 tors. eta vs tors. theta energy: -76.264 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: 3, replica: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -955.180284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.180284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.580284 (E_RNA) where: Base-Base interactions energy: -584.479 where: short stacking energy: -245.686 Base-Backbone interact. energy: -1.375 local terms energy: -275.727060 where: bonds (distance) C4'-P energy: -58.213 bonds (distance) P-C4' energy: -50.561 flat angles C4'-P-C4' energy: -58.037 flat angles P-C4'-P energy: -38.468 tors. eta vs tors. theta energy: -70.449 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: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -895.973727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.973727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.173727 (E_RNA) where: Base-Base interactions energy: -534.827 where: short stacking energy: -227.245 Base-Backbone interact. energy: 0.107 local terms energy: -269.453329 where: bonds (distance) C4'-P energy: -52.964 bonds (distance) P-C4' energy: -50.776 flat angles C4'-P-C4' energy: -57.802 flat angles P-C4'-P energy: -44.886 tors. eta vs tors. theta energy: -63.026 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: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -851.361423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.361423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.361423 (E_RNA) where: Base-Base interactions energy: -529.193 where: short stacking energy: -219.788 Base-Backbone interact. energy: -0.134 local terms energy: -232.034278 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -52.301 flat angles C4'-P-C4' energy: -51.444 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -50.760 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: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -801.255607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.255607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.255607 (E_RNA) where: Base-Base interactions energy: -502.613 where: short stacking energy: -233.759 Base-Backbone interact. energy: -1.250 local terms energy: -270.392642 where: bonds (distance) C4'-P energy: -45.591 bonds (distance) P-C4' energy: -51.546 flat angles C4'-P-C4' energy: -52.588 flat angles P-C4'-P energy: -44.242 tors. eta vs tors. theta energy: -76.426 Dist. restrs. and SS energy: -27.000 (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: 54 Temperature: 1.200000 Total energy: -660.930725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.930725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.930725 (E_RNA) where: Base-Base interactions energy: -351.889 where: short stacking energy: -158.069 Base-Backbone interact. energy: -1.073 local terms energy: -217.968307 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -48.994 flat angles C4'-P-C4' energy: -57.897 flat angles P-C4'-P energy: -35.689 tors. eta vs tors. theta energy: -34.351 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: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -712.399082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.399082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.599082 (E_RNA) where: Base-Base interactions energy: -383.875 where: short stacking energy: -169.262 Base-Backbone interact. energy: -0.024 local terms energy: -236.700173 where: bonds (distance) C4'-P energy: -55.427 bonds (distance) P-C4' energy: -61.304 flat angles C4'-P-C4' energy: -48.216 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -40.941 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: 54 Temperature: 1.300000 Total energy: -644.739320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.739320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.739320 (E_RNA) where: Base-Base interactions energy: -348.151 where: short stacking energy: -144.249 Base-Backbone interact. energy: -0.581 local terms energy: -206.007455 where: bonds (distance) C4'-P energy: -46.679 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -47.546 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -39.012 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: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -564.800197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.800197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.000197 (E_RNA) where: Base-Base interactions energy: -316.753 where: short stacking energy: -139.948 Base-Backbone interact. energy: -1.150 local terms energy: -155.096933 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -25.520 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: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1043.829511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.829511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.029511 (E_RNA) where: Base-Base interactions energy: -650.883 where: short stacking energy: -277.984 Base-Backbone interact. energy: -0.946 local terms energy: -300.200386 where: bonds (distance) C4'-P energy: -59.559 bonds (distance) P-C4' energy: -57.341 flat angles C4'-P-C4' energy: -65.241 flat angles P-C4'-P energy: -41.386 tors. eta vs tors. theta energy: -76.674 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: 2, replica: 10 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1013.866630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.866630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.266630 (E_RNA) where: Base-Base interactions energy: -636.518 where: short stacking energy: -261.229 Base-Backbone interact. energy: -0.974 local terms energy: -282.774138 where: bonds (distance) C4'-P energy: -52.275 bonds (distance) P-C4' energy: -64.391 flat angles C4'-P-C4' energy: -56.855 flat angles P-C4'-P energy: -37.755 tors. eta vs tors. theta energy: -71.499 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: 3, replica: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -944.180481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.180481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.580481 (E_RNA) where: Base-Base interactions energy: -570.907 where: short stacking energy: -247.386 Base-Backbone interact. energy: -0.867 local terms energy: -278.806059 where: bonds (distance) C4'-P energy: -51.213 bonds (distance) P-C4' energy: -54.332 flat angles C4'-P-C4' energy: -61.207 flat angles P-C4'-P energy: -40.946 tors. eta vs tors. theta energy: -71.109 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: 4, replica: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -919.362339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.362339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.762339 (E_RNA) where: Base-Base interactions energy: -559.047 where: short stacking energy: -246.551 Base-Backbone interact. energy: -0.708 local terms energy: -266.006869 where: bonds (distance) C4'-P energy: -55.601 bonds (distance) P-C4' energy: -38.620 flat angles C4'-P-C4' energy: -61.724 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -75.545 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: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -882.000095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.000095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.400095 (E_RNA) where: Base-Base interactions energy: -537.631 where: short stacking energy: -224.917 Base-Backbone interact. energy: 3.295 local terms energy: -254.064333 where: bonds (distance) C4'-P energy: -47.100 bonds (distance) P-C4' energy: -54.649 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -37.995 tors. eta vs tors. theta energy: -65.229 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: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -773.205186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.205186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.405186 (E_RNA) where: Base-Base interactions energy: -494.781 where: short stacking energy: -232.214 Base-Backbone interact. energy: 1.068 local terms energy: -250.692651 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -49.961 flat angles C4'-P-C4' energy: -56.039 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -66.383 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: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -664.301254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.301254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.701254 (E_RNA) where: Base-Base interactions energy: -363.038 where: short stacking energy: -163.763 Base-Backbone interact. energy: -0.817 local terms energy: -206.846469 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -51.731 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -37.102 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: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -688.500119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.500119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.300119 (E_RNA) where: Base-Base interactions energy: -371.477 where: short stacking energy: -163.972 Base-Backbone interact. energy: -0.319 local terms energy: -228.504450 where: bonds (distance) C4'-P energy: -57.293 bonds (distance) P-C4' energy: -51.868 flat angles C4'-P-C4' energy: -43.433 flat angles P-C4'-P energy: -35.973 tors. eta vs tors. theta energy: -39.937 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: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -676.929470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.929470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.329470 (E_RNA) where: Base-Base interactions energy: -394.850 where: short stacking energy: -172.887 Base-Backbone interact. energy: -0.080 local terms energy: -188.399721 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -44.360 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -42.224 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: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -587.024793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.024793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.424793 (E_RNA) where: Base-Base interactions energy: -305.060 where: short stacking energy: -151.751 Base-Backbone interact. energy: -0.424 local terms energy: -187.940278 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -38.391 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -24.526 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: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1045.102229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.102229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.502229 (E_RNA) where: Base-Base interactions energy: -659.072 where: short stacking energy: -268.267 Base-Backbone interact. energy: 0.308 local terms energy: -292.737981 where: bonds (distance) C4'-P energy: -54.996 bonds (distance) P-C4' energy: -53.777 flat angles C4'-P-C4' energy: -64.315 flat angles P-C4'-P energy: -43.125 tors. eta vs tors. theta energy: -76.525 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: 2, replica: 10 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -995.767278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.767278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.167278 (E_RNA) where: Base-Base interactions energy: -620.210 where: short stacking energy: -270.144 Base-Backbone interact. energy: -0.155 local terms energy: -281.801747 where: bonds (distance) C4'-P energy: -56.821 bonds (distance) P-C4' energy: -58.376 flat angles C4'-P-C4' energy: -56.994 flat angles P-C4'-P energy: -42.326 tors. eta vs tors. theta energy: -67.285 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: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -943.421642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.421642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.821642 (E_RNA) where: Base-Base interactions energy: -555.389 where: short stacking energy: -245.845 Base-Backbone interact. energy: -0.159 local terms energy: -294.273936 where: bonds (distance) C4'-P energy: -55.476 bonds (distance) P-C4' energy: -64.579 flat angles C4'-P-C4' energy: -60.787 flat angles P-C4'-P energy: -40.726 tors. eta vs tors. theta energy: -72.706 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: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -921.029180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.029180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.429180 (E_RNA) where: Base-Base interactions energy: -576.109 where: short stacking energy: -241.143 Base-Backbone interact. energy: -0.987 local terms energy: -250.332918 where: bonds (distance) C4'-P energy: -54.375 bonds (distance) P-C4' energy: -41.141 flat angles C4'-P-C4' energy: -54.747 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -69.562 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: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -858.949294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.949294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.149294 (E_RNA) where: Base-Base interactions energy: -526.295 where: short stacking energy: -224.761 Base-Backbone interact. energy: -0.799 local terms energy: -240.055086 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -46.580 flat angles C4'-P-C4' energy: -54.058 flat angles P-C4'-P energy: -39.317 tors. eta vs tors. theta energy: -66.105 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: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -790.251950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.251950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.451950 (E_RNA) where: Base-Base interactions energy: -518.911 where: short stacking energy: -240.536 Base-Backbone interact. energy: -0.414 local terms energy: -242.126984 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -49.546 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -77.291 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: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -699.002770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.002770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.402770 (E_RNA) where: Base-Base interactions energy: -400.869 where: short stacking energy: -177.320 Base-Backbone interact. energy: 1.762 local terms energy: -206.295080 where: bonds (distance) C4'-P energy: -45.002 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -51.294 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -33.200 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: 56 Temperature: 1.250000 Total energy: -665.361099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.361099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.361099 (E_RNA) where: Base-Base interactions energy: -367.368 where: short stacking energy: -175.434 Base-Backbone interact. energy: -1.221 local terms energy: -206.771936 where: bonds (distance) C4'-P energy: -48.196 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -47.222 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -43.870 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: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -652.377958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.377958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.577958 (E_RNA) where: Base-Base interactions energy: -358.087 where: short stacking energy: -156.280 Base-Backbone interact. energy: 0.195 local terms energy: -202.685646 where: bonds (distance) C4'-P energy: -45.669 bonds (distance) P-C4' energy: -36.755 flat angles C4'-P-C4' energy: -58.957 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -34.638 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: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -579.433850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.433850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.033850 (E_RNA) where: Base-Base interactions energy: -320.372 where: short stacking energy: -160.898 Base-Backbone interact. energy: -1.359 local terms energy: -171.303228 where: bonds (distance) C4'-P energy: -35.374 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -37.190 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: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1042.538834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.538834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.938834 (E_RNA) where: Base-Base interactions energy: -656.212 where: short stacking energy: -275.794 Base-Backbone interact. energy: -1.294 local terms energy: -291.432787 where: bonds (distance) C4'-P energy: -51.198 bonds (distance) P-C4' energy: -58.710 flat angles C4'-P-C4' energy: -59.726 flat angles P-C4'-P energy: -44.072 tors. eta vs tors. theta energy: -77.727 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: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1014.796549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.796549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.996549 (E_RNA) where: Base-Base interactions energy: -639.976 where: short stacking energy: -276.976 Base-Backbone interact. energy: -2.500 local terms energy: -280.520875 where: bonds (distance) C4'-P energy: -46.839 bonds (distance) P-C4' energy: -57.740 flat angles C4'-P-C4' energy: -56.495 flat angles P-C4'-P energy: -40.044 tors. eta vs tors. theta energy: -79.402 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: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -957.696282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.696282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.896282 (E_RNA) where: Base-Base interactions energy: -586.342 where: short stacking energy: -264.733 Base-Backbone interact. energy: 1.573 local terms energy: -281.127183 where: bonds (distance) C4'-P energy: -52.057 bonds (distance) P-C4' energy: -44.583 flat angles C4'-P-C4' energy: -65.838 flat angles P-C4'-P energy: -39.252 tors. eta vs tors. theta energy: -79.397 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: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -919.513406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.513406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.913406 (E_RNA) where: Base-Base interactions energy: -565.975 where: short stacking energy: -235.468 Base-Backbone interact. energy: 2.569 local terms energy: -262.507504 where: bonds (distance) C4'-P energy: -51.305 bonds (distance) P-C4' energy: -48.933 flat angles C4'-P-C4' energy: -55.484 flat angles P-C4'-P energy: -36.774 tors. eta vs tors. theta energy: -70.012 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: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -879.740736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.740736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.740736 (E_RNA) where: Base-Base interactions energy: -526.268 where: short stacking energy: -233.800 Base-Backbone interact. energy: -0.640 local terms energy: -262.832912 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -62.535 flat angles C4'-P-C4' energy: -50.709 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -73.773 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: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -736.975158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.975158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.375158 (E_RNA) where: Base-Base interactions energy: -413.969 where: short stacking energy: -179.559 Base-Backbone interact. energy: -0.325 local terms energy: -229.081011 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -53.443 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -49.216 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: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -759.045186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.045186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.245186 (E_RNA) where: Base-Base interactions energy: -478.149 where: short stacking energy: -219.524 Base-Backbone interact. energy: -2.056 local terms energy: -250.039398 where: bonds (distance) C4'-P energy: -46.941 bonds (distance) P-C4' energy: -50.695 flat angles C4'-P-C4' energy: -52.932 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -64.923 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: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -663.652200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.652200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.852200 (E_RNA) where: Base-Base interactions energy: -375.516 where: short stacking energy: -165.603 Base-Backbone interact. energy: -0.268 local terms energy: -196.067930 where: bonds (distance) C4'-P energy: -47.502 bonds (distance) P-C4' energy: -50.484 flat angles C4'-P-C4' energy: -42.717 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -29.606 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: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -616.789598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.789598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.989598 (E_RNA) where: Base-Base interactions energy: -322.053 where: short stacking energy: -142.887 Base-Backbone interact. energy: -1.603 local terms energy: -201.333478 where: bonds (distance) C4'-P energy: -43.286 bonds (distance) P-C4' energy: -45.912 flat angles C4'-P-C4' energy: -43.120 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -35.722 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: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -612.409017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.409017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.609017 (E_RNA) where: Base-Base interactions energy: -336.969 where: short stacking energy: -137.598 Base-Backbone interact. energy: -0.395 local terms energy: -183.244902 where: bonds (distance) C4'-P energy: -52.603 bonds (distance) P-C4' energy: -48.986 flat angles C4'-P-C4' energy: -37.301 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -20.575 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: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1038.158098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.158098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.558098 (E_RNA) where: Base-Base interactions energy: -639.754 where: short stacking energy: -273.708 Base-Backbone interact. energy: -0.780 local terms energy: -304.023913 where: bonds (distance) C4'-P energy: -63.826 bonds (distance) P-C4' energy: -56.154 flat angles C4'-P-C4' energy: -63.697 flat angles P-C4'-P energy: -45.435 tors. eta vs tors. theta energy: -74.911 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: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1009.664739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.664739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.864739 (E_RNA) where: Base-Base interactions energy: -642.734 where: short stacking energy: -267.701 Base-Backbone interact. energy: -3.724 local terms energy: -271.407160 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -54.065 flat angles C4'-P-C4' energy: -62.757 flat angles P-C4'-P energy: -37.738 tors. eta vs tors. theta energy: -74.899 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: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -988.613523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.613523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.613523 (E_RNA) where: Base-Base interactions energy: -619.417 where: short stacking energy: -274.855 Base-Backbone interact. energy: -0.438 local terms energy: -278.759368 where: bonds (distance) C4'-P energy: -47.410 bonds (distance) P-C4' energy: -50.067 flat angles C4'-P-C4' energy: -57.221 flat angles P-C4'-P energy: -39.560 tors. eta vs tors. theta energy: -84.501 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: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -907.810051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.810051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.010051 (E_RNA) where: Base-Base interactions energy: -567.355 where: short stacking energy: -233.098 Base-Backbone interact. energy: -0.181 local terms energy: -248.474084 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -51.051 flat angles C4'-P-C4' energy: -57.177 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -63.611 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: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -864.415042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.415042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.615042 (E_RNA) where: Base-Base interactions energy: -526.718 where: short stacking energy: -242.912 Base-Backbone interact. energy: 0.632 local terms energy: -246.528593 where: bonds (distance) C4'-P energy: -37.792 bonds (distance) P-C4' energy: -50.235 flat angles C4'-P-C4' energy: -53.772 flat angles P-C4'-P energy: -36.276 tors. eta vs tors. theta energy: -68.454 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: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -742.917045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.917045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.117045 (E_RNA) where: Base-Base interactions energy: -425.102 where: short stacking energy: -184.097 Base-Backbone interact. energy: 0.645 local terms energy: -226.659513 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -50.946 flat angles C4'-P-C4' energy: -53.664 flat angles P-C4'-P energy: -34.971 tors. eta vs tors. theta energy: -46.127 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: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -747.277445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.277445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.477445 (E_RNA) where: Base-Base interactions energy: -472.574 where: short stacking energy: -222.822 Base-Backbone interact. energy: -2.040 local terms energy: -243.863634 where: bonds (distance) C4'-P energy: -44.638 bonds (distance) P-C4' energy: -58.803 flat angles C4'-P-C4' energy: -39.552 flat angles P-C4'-P energy: -36.640 tors. eta vs tors. theta energy: -64.230 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: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -666.401108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.401108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.601108 (E_RNA) where: Base-Base interactions energy: -381.984 where: short stacking energy: -163.100 Base-Backbone interact. energy: -0.109 local terms energy: -192.508288 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -38.360 flat angles C4'-P-C4' energy: -54.267 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -37.810 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: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -598.166774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.166774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.366774 (E_RNA) where: Base-Base interactions energy: -325.989 where: short stacking energy: -159.498 Base-Backbone interact. energy: -0.146 local terms energy: -180.231656 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -39.228 flat angles C4'-P-C4' energy: -46.675 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -28.012 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: 5 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -579.416279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.416279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.216279 (E_RNA) where: Base-Base interactions energy: -293.237 where: short stacking energy: -141.652 Base-Backbone interact. energy: 4.203 local terms energy: -202.182444 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -54.938 flat angles C4'-P-C4' energy: -46.049 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -31.522 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: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1032.008160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.008160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.008160 (E_RNA) where: Base-Base interactions energy: -656.441 where: short stacking energy: -276.116 Base-Backbone interact. energy: 0.113 local terms energy: -285.679802 where: bonds (distance) C4'-P energy: -53.599 bonds (distance) P-C4' energy: -55.701 flat angles C4'-P-C4' energy: -62.193 flat angles P-C4'-P energy: -38.843 tors. eta vs tors. theta energy: -75.344 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: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1014.116857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.116857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.516857 (E_RNA) where: Base-Base interactions energy: -623.933 where: short stacking energy: -280.643 Base-Backbone interact. energy: -0.559 local terms energy: -296.024377 where: bonds (distance) C4'-P energy: -51.673 bonds (distance) P-C4' energy: -56.990 flat angles C4'-P-C4' energy: -57.779 flat angles P-C4'-P energy: -41.771 tors. eta vs tors. theta energy: -87.811 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: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -991.632480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.632480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.032480 (E_RNA) where: Base-Base interactions energy: -612.152 where: short stacking energy: -278.534 Base-Backbone interact. energy: -1.317 local terms energy: -284.562937 where: bonds (distance) C4'-P energy: -55.329 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -59.583 flat angles P-C4'-P energy: -45.592 tors. eta vs tors. theta energy: -81.271 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: 4, replica: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -902.687248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.687248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.087248 (E_RNA) where: Base-Base interactions energy: -554.860 where: short stacking energy: -236.989 Base-Backbone interact. energy: 2.087 local terms energy: -256.314742 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -54.104 flat angles C4'-P-C4' energy: -61.228 flat angles P-C4'-P energy: -39.360 tors. eta vs tors. theta energy: -56.547 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: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -858.458007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.458007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.258007 (E_RNA) where: Base-Base interactions energy: -507.248 where: short stacking energy: -224.726 Base-Backbone interact. energy: -0.114 local terms energy: -262.895686 where: bonds (distance) C4'-P energy: -46.251 bonds (distance) P-C4' energy: -52.813 flat angles C4'-P-C4' energy: -54.975 flat angles P-C4'-P energy: -38.131 tors. eta vs tors. theta energy: -70.727 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: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -787.662892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.662892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.862892 (E_RNA) where: Base-Base interactions energy: -441.170 where: short stacking energy: -205.419 Base-Backbone interact. energy: -0.332 local terms energy: -254.360185 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -44.337 flat angles C4'-P-C4' energy: -60.581 flat angles P-C4'-P energy: -41.971 tors. eta vs tors. theta energy: -63.458 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: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -767.162558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.162558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.362558 (E_RNA) where: Base-Base interactions energy: -482.811 where: short stacking energy: -212.939 Base-Backbone interact. energy: -1.419 local terms energy: -254.132570 where: bonds (distance) C4'-P energy: -52.499 bonds (distance) P-C4' energy: -48.992 flat angles C4'-P-C4' energy: -51.164 flat angles P-C4'-P energy: -42.807 tors. eta vs tors. theta energy: -58.672 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: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -695.160327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.160327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.560327 (E_RNA) where: Base-Base interactions energy: -406.023 where: short stacking energy: -179.222 Base-Backbone interact. energy: -0.431 local terms energy: -195.106910 where: bonds (distance) C4'-P energy: -41.163 bonds (distance) P-C4' energy: -44.270 flat angles C4'-P-C4' energy: -48.646 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -43.830 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: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -612.336924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.336924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.536924 (E_RNA) where: Base-Base interactions energy: -342.030 where: short stacking energy: -162.540 Base-Backbone interact. energy: 0.324 local terms energy: -178.830697 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -41.206 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -30.179 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: 5 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -565.202320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.202320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.202320 (E_RNA) where: Base-Base interactions energy: -280.901 where: short stacking energy: -130.958 Base-Backbone interact. energy: 0.252 local terms energy: -194.553462 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -46.391 flat angles C4'-P-C4' energy: -50.292 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -23.743 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: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1037.266608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.266608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.666608 (E_RNA) where: Base-Base interactions energy: -649.997 where: short stacking energy: -275.835 Base-Backbone interact. energy: -0.593 local terms energy: -293.076037 where: bonds (distance) C4'-P energy: -54.694 bonds (distance) P-C4' energy: -53.184 flat angles C4'-P-C4' energy: -62.641 flat angles P-C4'-P energy: -47.715 tors. eta vs tors. theta energy: -74.841 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: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1016.951192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.951192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.351192 (E_RNA) where: Base-Base interactions energy: -634.545 where: short stacking energy: -287.551 Base-Backbone interact. energy: -0.104 local terms energy: -288.702560 where: bonds (distance) C4'-P energy: -53.928 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -65.770 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -88.138 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: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -977.212794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.212794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.412794 (E_RNA) where: Base-Base interactions energy: -604.333 where: short stacking energy: -273.702 Base-Backbone interact. energy: -0.078 local terms energy: -281.001146 where: bonds (distance) C4'-P energy: -45.944 bonds (distance) P-C4' energy: -59.250 flat angles C4'-P-C4' energy: -59.462 flat angles P-C4'-P energy: -33.964 tors. eta vs tors. theta energy: -82.381 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: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -905.484470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.484470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.884470 (E_RNA) where: Base-Base interactions energy: -550.215 where: short stacking energy: -236.863 Base-Backbone interact. energy: -1.256 local terms energy: -260.413370 where: bonds (distance) C4'-P energy: -47.748 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -64.035 flat angles P-C4'-P energy: -37.012 tors. eta vs tors. theta energy: -63.998 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: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -865.967303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.967303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.967303 (E_RNA) where: Base-Base interactions energy: -516.821 where: short stacking energy: -232.666 Base-Backbone interact. energy: -0.764 local terms energy: -258.382688 where: bonds (distance) C4'-P energy: -55.796 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -60.720 flat angles P-C4'-P energy: -37.770 tors. eta vs tors. theta energy: -65.515 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: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -759.617774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.617774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.617774 (E_RNA) where: Base-Base interactions energy: -435.517 where: short stacking energy: -201.377 Base-Backbone interact. energy: 0.969 local terms energy: -235.069788 where: bonds (distance) C4'-P energy: -50.940 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -43.788 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -68.554 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: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -754.170858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.170858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.370858 (E_RNA) where: Base-Base interactions energy: -491.715 where: short stacking energy: -234.982 Base-Backbone interact. energy: -0.646 local terms energy: -233.009682 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -71.489 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: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -732.796325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.796325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.196325 (E_RNA) where: Base-Base interactions energy: -423.774 where: short stacking energy: -189.168 Base-Backbone interact. energy: 0.012 local terms energy: -215.433941 where: bonds (distance) C4'-P energy: -51.157 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -48.694 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -44.809 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: 60 Temperature: 1.300000 Total energy: -577.469382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.469382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.869382 (E_RNA) where: Base-Base interactions energy: -303.714 where: short stacking energy: -137.451 Base-Backbone interact. energy: -1.269 local terms energy: -187.886106 where: bonds (distance) C4'-P energy: -44.385 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -44.714 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -26.073 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: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -626.555750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.555750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.755750 (E_RNA) where: Base-Base interactions energy: -349.794 where: short stacking energy: -165.356 Base-Backbone interact. energy: -0.780 local terms energy: -184.181384 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -31.770 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: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1047.959232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.959232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.359232 (E_RNA) where: Base-Base interactions energy: -661.047 where: short stacking energy: -285.606 Base-Backbone interact. energy: -0.112 local terms energy: -293.199576 where: bonds (distance) C4'-P energy: -54.990 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -67.131 flat angles P-C4'-P energy: -44.121 tors. eta vs tors. theta energy: -79.705 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: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1029.713655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.713655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.513655 (E_RNA) where: Base-Base interactions energy: -638.139 where: short stacking energy: -291.380 Base-Backbone interact. energy: -0.759 local terms energy: -302.615450 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -56.715 flat angles C4'-P-C4' energy: -63.131 flat angles P-C4'-P energy: -42.876 tors. eta vs tors. theta energy: -95.218 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: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -978.759903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.759903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.759903 (E_RNA) where: Base-Base interactions energy: -610.524 where: short stacking energy: -263.691 Base-Backbone interact. energy: -0.976 local terms energy: -277.259728 where: bonds (distance) C4'-P energy: -51.900 bonds (distance) P-C4' energy: -50.397 flat angles C4'-P-C4' energy: -58.037 flat angles P-C4'-P energy: -41.618 tors. eta vs tors. theta energy: -75.307 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: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -912.389183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.389183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.589183 (E_RNA) where: Base-Base interactions energy: -544.850 where: short stacking energy: -228.535 Base-Backbone interact. energy: -0.486 local terms energy: -275.253342 where: bonds (distance) C4'-P energy: -59.906 bonds (distance) P-C4' energy: -52.277 flat angles C4'-P-C4' energy: -60.481 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -66.572 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: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -871.248282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.248282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.248282 (E_RNA) where: Base-Base interactions energy: -517.998 where: short stacking energy: -226.774 Base-Backbone interact. energy: -0.553 local terms energy: -262.697697 where: bonds (distance) C4'-P energy: -54.227 bonds (distance) P-C4' energy: -52.333 flat angles C4'-P-C4' energy: -61.880 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -66.020 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: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -831.559756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.559756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.559756 (E_RNA) where: Base-Base interactions energy: -535.103 where: short stacking energy: -261.949 Base-Backbone interact. energy: -0.554 local terms energy: -268.902443 where: bonds (distance) C4'-P energy: -45.184 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -60.428 flat angles P-C4'-P energy: -36.564 tors. eta vs tors. theta energy: -80.301 Dist. restrs. and SS energy: -27.000 (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: 61 Temperature: 1.200000 Total energy: -720.556960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.556960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.556960 (E_RNA) where: Base-Base interactions energy: -418.193 where: short stacking energy: -192.992 Base-Backbone interact. energy: -1.236 local terms energy: -211.127616 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -37.189 flat angles C4'-P-C4' energy: -47.222 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -50.287 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: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -707.154225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.154225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.554225 (E_RNA) where: Base-Base interactions energy: -409.266 where: short stacking energy: -175.859 Base-Backbone interact. energy: -1.001 local terms energy: -203.286401 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -56.191 flat angles C4'-P-C4' energy: -46.807 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -38.279 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: 61 Temperature: 1.300000 Total energy: -575.258001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.258001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.658001 (E_RNA) where: Base-Base interactions energy: -291.268 where: short stacking energy: -113.633 Base-Backbone interact. energy: 1.055 local terms energy: -191.444860 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -38.204 flat angles C4'-P-C4' energy: -48.649 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -26.349 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: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -606.922436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.922436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.122436 (E_RNA) where: Base-Base interactions energy: -325.599 where: short stacking energy: -146.112 Base-Backbone interact. energy: -0.695 local terms energy: -188.828242 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -45.495 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -20.325 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: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1054.930708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.930708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.130708 (E_RNA) where: Base-Base interactions energy: -670.002 where: short stacking energy: -277.207 Base-Backbone interact. energy: 1.237 local terms energy: -294.365929 where: bonds (distance) C4'-P energy: -58.599 bonds (distance) P-C4' energy: -60.119 flat angles C4'-P-C4' energy: -56.242 flat angles P-C4'-P energy: -43.765 tors. eta vs tors. theta energy: -75.641 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: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1036.913595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.913595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.313595 (E_RNA) where: Base-Base interactions energy: -636.229 where: short stacking energy: -276.103 Base-Backbone interact. energy: 0.184 local terms energy: -307.268203 where: bonds (distance) C4'-P energy: -58.690 bonds (distance) P-C4' energy: -55.609 flat angles C4'-P-C4' energy: -58.330 flat angles P-C4'-P energy: -46.902 tors. eta vs tors. theta energy: -87.737 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: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -962.364626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.364626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.564626 (E_RNA) where: Base-Base interactions energy: -591.324 where: short stacking energy: -259.038 Base-Backbone interact. energy: -0.772 local terms energy: -278.469088 where: bonds (distance) C4'-P energy: -50.062 bonds (distance) P-C4' energy: -57.788 flat angles C4'-P-C4' energy: -62.817 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -73.869 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: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -913.314640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.314640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.514640 (E_RNA) where: Base-Base interactions energy: -557.131 where: short stacking energy: -250.990 Base-Backbone interact. energy: 0.606 local terms energy: -264.989236 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -54.339 flat angles C4'-P-C4' energy: -63.803 flat angles P-C4'-P energy: -43.557 tors. eta vs tors. theta energy: -61.362 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: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -859.548353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.548353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.548353 (E_RNA) where: Base-Base interactions energy: -533.604 where: short stacking energy: -235.665 Base-Backbone interact. energy: 1.376 local terms energy: -237.320261 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -45.873 flat angles C4'-P-C4' energy: -60.012 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -60.260 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: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -765.762871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.762871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.962871 (E_RNA) where: Base-Base interactions energy: -488.922 where: short stacking energy: -231.453 Base-Backbone interact. energy: -0.860 local terms energy: -247.181409 where: bonds (distance) C4'-P energy: -53.639 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -50.773 flat angles P-C4'-P energy: -37.485 tors. eta vs tors. theta energy: -60.192 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: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -755.328965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.328965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.728965 (E_RNA) where: Base-Base interactions energy: -447.176 where: short stacking energy: -202.078 Base-Backbone interact. energy: -0.198 local terms energy: -214.354850 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -53.116 flat angles C4'-P-C4' energy: -41.692 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -52.416 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: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -668.436715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.436715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.836715 (E_RNA) where: Base-Base interactions energy: -378.101 where: short stacking energy: -159.437 Base-Backbone interact. energy: -0.155 local terms energy: -196.580790 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -44.515 flat angles C4'-P-C4' energy: -52.525 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -24.616 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: 62 Temperature: 1.300000 Total energy: -582.793141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.793141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.993141 (E_RNA) where: Base-Base interactions energy: -301.747 where: short stacking energy: -140.563 Base-Backbone interact. energy: -0.588 local terms energy: -188.658212 where: bonds (distance) C4'-P energy: -48.289 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -46.384 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -26.279 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: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -584.483584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.483584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.483584 (E_RNA) where: Base-Base interactions energy: -323.461 where: short stacking energy: -144.016 Base-Backbone interact. energy: 0.063 local terms energy: -171.085050 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -43.287 flat angles C4'-P-C4' energy: -39.369 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -29.490 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: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1037.857042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.857042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.257042 (E_RNA) where: Base-Base interactions energy: -656.297 where: short stacking energy: -283.575 Base-Backbone interact. energy: 2.376 local terms energy: -290.336622 where: bonds (distance) C4'-P energy: -54.735 bonds (distance) P-C4' energy: -50.077 flat angles C4'-P-C4' energy: -63.320 flat angles P-C4'-P energy: -41.038 tors. eta vs tors. theta energy: -81.166 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: 2, replica: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -992.200298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.200298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.600298 (E_RNA) where: Base-Base interactions energy: -617.596 where: short stacking energy: -276.504 Base-Backbone interact. energy: 0.224 local terms energy: -281.228767 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -57.284 flat angles C4'-P-C4' energy: -55.316 flat angles P-C4'-P energy: -42.029 tors. eta vs tors. theta energy: -79.495 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: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -986.913130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.913130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.313130 (E_RNA) where: Base-Base interactions energy: -606.323 where: short stacking energy: -265.484 Base-Backbone interact. energy: -0.536 local terms energy: -286.454170 where: bonds (distance) C4'-P energy: -58.687 bonds (distance) P-C4' energy: -54.549 flat angles C4'-P-C4' energy: -63.884 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -80.456 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: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -923.586793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.586793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.786793 (E_RNA) where: Base-Base interactions energy: -571.438 where: short stacking energy: -243.755 Base-Backbone interact. energy: -1.398 local terms energy: -258.950600 where: bonds (distance) C4'-P energy: -50.889 bonds (distance) P-C4' energy: -53.367 flat angles C4'-P-C4' energy: -55.073 flat angles P-C4'-P energy: -37.865 tors. eta vs tors. theta energy: -61.757 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: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -887.838834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.838834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.838834 (E_RNA) where: Base-Base interactions energy: -519.795 where: short stacking energy: -229.327 Base-Backbone interact. energy: -2.565 local terms energy: -275.479344 where: bonds (distance) C4'-P energy: -57.209 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -60.008 flat angles P-C4'-P energy: -42.688 tors. eta vs tors. theta energy: -70.455 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: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -773.398589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.398589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.598589 (E_RNA) where: Base-Base interactions energy: -443.330 where: short stacking energy: -211.080 Base-Backbone interact. energy: -0.697 local terms energy: -237.570821 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -52.730 flat angles C4'-P-C4' energy: -54.595 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -57.314 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: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -745.873076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.873076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.073076 (E_RNA) where: Base-Base interactions energy: -462.931 where: short stacking energy: -205.579 Base-Backbone interact. energy: -1.854 local terms energy: -252.288014 where: bonds (distance) C4'-P energy: -53.327 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -52.169 flat angles P-C4'-P energy: -40.833 tors. eta vs tors. theta energy: -59.906 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: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -666.786201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.786201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.586201 (E_RNA) where: Base-Base interactions energy: -372.453 where: short stacking energy: -158.923 Base-Backbone interact. energy: 0.520 local terms energy: -206.652583 where: bonds (distance) C4'-P energy: -51.468 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -38.529 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: 63 Temperature: 1.300000 Total energy: -621.250302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.250302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.250302 (E_RNA) where: Base-Base interactions energy: -329.389 where: short stacking energy: -152.911 Base-Backbone interact. energy: 0.011 local terms energy: -201.872260 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -49.234 flat angles C4'-P-C4' energy: -56.288 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -30.270 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: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -582.327914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.327914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.927914 (E_RNA) where: Base-Base interactions energy: -307.219 where: short stacking energy: -132.416 Base-Backbone interact. energy: -0.597 local terms energy: -188.112095 where: bonds (distance) C4'-P energy: -42.418 bonds (distance) P-C4' energy: -39.384 flat angles C4'-P-C4' energy: -40.558 flat angles P-C4'-P energy: -36.758 tors. eta vs tors. theta energy: -28.994 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: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1060.532997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.532997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.932997 (E_RNA) where: Base-Base interactions energy: -661.028 where: short stacking energy: -276.223 Base-Backbone interact. energy: -0.300 local terms energy: -305.604609 where: bonds (distance) C4'-P energy: -61.246 bonds (distance) P-C4' energy: -52.870 flat angles C4'-P-C4' energy: -63.644 flat angles P-C4'-P energy: -45.299 tors. eta vs tors. theta energy: -82.546 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: 2, replica: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -984.746155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.746155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.746155 (E_RNA) where: Base-Base interactions energy: -615.097 where: short stacking energy: -275.725 Base-Backbone interact. energy: -4.557 local terms energy: -275.092130 where: bonds (distance) C4'-P energy: -53.673 bonds (distance) P-C4' energy: -54.338 flat angles C4'-P-C4' energy: -57.301 flat angles P-C4'-P energy: -37.061 tors. eta vs tors. theta energy: -72.719 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: 64 Temperature: 1.000000 Total energy: -1008.585553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.585553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.785553 (E_RNA) where: Base-Base interactions energy: -623.963 where: short stacking energy: -275.037 Base-Backbone interact. energy: -0.166 local terms energy: -292.657038 where: bonds (distance) C4'-P energy: -50.541 bonds (distance) P-C4' energy: -54.653 flat angles C4'-P-C4' energy: -62.208 flat angles P-C4'-P energy: -37.695 tors. eta vs tors. theta energy: -87.561 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: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -914.677667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.677667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.677667 (E_RNA) where: Base-Base interactions energy: -569.522 where: short stacking energy: -239.617 Base-Backbone interact. energy: -1.947 local terms energy: -253.208301 where: bonds (distance) C4'-P energy: -50.621 bonds (distance) P-C4' energy: -39.283 flat angles C4'-P-C4' energy: -56.223 flat angles P-C4'-P energy: -37.194 tors. eta vs tors. theta energy: -69.887 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: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -900.631043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.631043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.831043 (E_RNA) where: Base-Base interactions energy: -546.750 where: short stacking energy: -243.074 Base-Backbone interact. energy: -1.664 local terms energy: -260.416718 where: bonds (distance) C4'-P energy: -40.112 bonds (distance) P-C4' energy: -52.419 flat angles C4'-P-C4' energy: -57.888 flat angles P-C4'-P energy: -45.126 tors. eta vs tors. theta energy: -64.872 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: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -749.600697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.600697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.800697 (E_RNA) where: Base-Base interactions energy: -429.501 where: short stacking energy: -179.319 Base-Backbone interact. energy: -1.286 local terms energy: -227.013357 where: bonds (distance) C4'-P energy: -44.395 bonds (distance) P-C4' energy: -50.465 flat angles C4'-P-C4' energy: -55.618 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -46.109 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: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -666.408887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.408887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.808887 (E_RNA) where: Base-Base interactions energy: -358.149 where: short stacking energy: -173.847 Base-Backbone interact. energy: 0.617 local terms energy: -215.276614 where: bonds (distance) C4'-P energy: -40.190 bonds (distance) P-C4' energy: -49.992 flat angles C4'-P-C4' energy: -43.632 flat angles P-C4'-P energy: -35.107 tors. eta vs tors. theta energy: -46.355 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: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -682.085475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.085475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.285475 (E_RNA) where: Base-Base interactions energy: -448.410 where: short stacking energy: -197.580 Base-Backbone interact. energy: 1.496 local terms energy: -206.371334 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -41.041 flat angles C4'-P-C4' energy: -52.944 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -49.713 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: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -598.912113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.912113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.112113 (E_RNA) where: Base-Base interactions energy: -317.723 where: short stacking energy: -134.950 Base-Backbone interact. energy: 2.984 local terms energy: -192.373333 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -44.634 flat angles C4'-P-C4' energy: -50.692 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -24.446 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: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -602.486773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.486773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.486773 (E_RNA) where: Base-Base interactions energy: -310.107 where: short stacking energy: -135.632 Base-Backbone interact. energy: -2.434 local terms energy: -199.945003 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -54.344 flat angles C4'-P-C4' energy: -45.306 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -32.493 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: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1058.936712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.936712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.136712 (E_RNA) where: Base-Base interactions energy: -668.756 where: short stacking energy: -289.474 Base-Backbone interact. energy: 0.679 local terms energy: -299.059341 where: bonds (distance) C4'-P energy: -56.145 bonds (distance) P-C4' energy: -58.108 flat angles C4'-P-C4' energy: -66.023 flat angles P-C4'-P energy: -37.781 tors. eta vs tors. theta energy: -81.002 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: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1033.548542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.548542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.748542 (E_RNA) where: Base-Base interactions energy: -636.282 where: short stacking energy: -294.687 Base-Backbone interact. energy: -0.438 local terms energy: -305.028826 where: bonds (distance) C4'-P energy: -57.899 bonds (distance) P-C4' energy: -53.181 flat angles C4'-P-C4' energy: -67.807 flat angles P-C4'-P energy: -37.444 tors. eta vs tors. theta energy: -88.698 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: 3, replica: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -951.882617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.882617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.682617 (E_RNA) where: Base-Base interactions energy: -595.153 where: short stacking energy: -256.036 Base-Backbone interact. energy: -2.572 local terms energy: -265.958282 where: bonds (distance) C4'-P energy: -51.286 bonds (distance) P-C4' energy: -55.371 flat angles C4'-P-C4' energy: -55.952 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -77.679 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: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -943.342666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.342666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.142666 (E_RNA) where: Base-Base interactions energy: -578.291 where: short stacking energy: -252.648 Base-Backbone interact. energy: -1.410 local terms energy: -275.442153 where: bonds (distance) C4'-P energy: -54.875 bonds (distance) P-C4' energy: -60.950 flat angles C4'-P-C4' energy: -54.795 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -70.967 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: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -902.927889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.927889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.927889 (E_RNA) where: Base-Base interactions energy: -562.475 where: short stacking energy: -249.962 Base-Backbone interact. energy: -0.748 local terms energy: -249.704759 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -45.634 flat angles C4'-P-C4' energy: -56.180 flat angles P-C4'-P energy: -34.773 tors. eta vs tors. theta energy: -71.600 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: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -746.383655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.383655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.383655 (E_RNA) where: Base-Base interactions energy: -412.106 where: short stacking energy: -193.745 Base-Backbone interact. energy: -0.698 local terms energy: -243.579109 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -53.218 flat angles C4'-P-C4' energy: -57.257 flat angles P-C4'-P energy: -35.246 tors. eta vs tors. theta energy: -50.325 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: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -652.175297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.175297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.175297 (E_RNA) where: Base-Base interactions energy: -346.198 where: short stacking energy: -166.784 Base-Backbone interact. energy: -0.801 local terms energy: -215.177021 where: bonds (distance) C4'-P energy: -52.791 bonds (distance) P-C4' energy: -48.611 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -37.485 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: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -628.227027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.227027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.627027 (E_RNA) where: Base-Base interactions energy: -343.882 where: short stacking energy: -143.941 Base-Backbone interact. energy: 1.234 local terms energy: -191.978593 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -46.942 flat angles C4'-P-C4' energy: -47.073 flat angles P-C4'-P energy: -40.863 tors. eta vs tors. theta energy: -22.775 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: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -603.838826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.838826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.838826 (E_RNA) where: Base-Base interactions energy: -392.526 where: short stacking energy: -159.821 Base-Backbone interact. energy: -0.438 local terms energy: -183.874664 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: -27.000 (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: 65 Temperature: 1.350000 Total energy: -609.120514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.120514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.320514 (E_RNA) where: Base-Base interactions energy: -319.464 where: short stacking energy: -126.372 Base-Backbone interact. energy: -0.782 local terms energy: -197.073911 where: bonds (distance) C4'-P energy: -38.041 bonds (distance) P-C4' energy: -52.363 flat angles C4'-P-C4' energy: -43.809 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -30.209 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: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1048.506609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.506609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.906609 (E_RNA) where: Base-Base interactions energy: -659.451 where: short stacking energy: -280.719 Base-Backbone interact. energy: -0.912 local terms energy: -294.543745 where: bonds (distance) C4'-P energy: -54.831 bonds (distance) P-C4' energy: -55.504 flat angles C4'-P-C4' energy: -63.531 flat angles P-C4'-P energy: -41.114 tors. eta vs tors. theta energy: -79.564 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: 2, replica: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1043.655448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.655448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.855448 (E_RNA) where: Base-Base interactions energy: -643.951 where: short stacking energy: -294.852 Base-Backbone interact. energy: -0.333 local terms energy: -307.571528 where: bonds (distance) C4'-P energy: -44.647 bonds (distance) P-C4' energy: -54.530 flat angles C4'-P-C4' energy: -64.749 flat angles P-C4'-P energy: -49.593 tors. eta vs tors. theta energy: -94.052 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: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -962.409653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.409653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.809653 (E_RNA) where: Base-Base interactions energy: -602.033 where: short stacking energy: -266.465 Base-Backbone interact. energy: 0.086 local terms energy: -266.863574 where: bonds (distance) C4'-P energy: -49.145 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -55.432 flat angles P-C4'-P energy: -41.849 tors. eta vs tors. theta energy: -73.878 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: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -952.037608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.037608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.437608 (E_RNA) where: Base-Base interactions energy: -582.817 where: short stacking energy: -235.543 Base-Backbone interact. energy: -2.998 local terms energy: -272.622313 where: bonds (distance) C4'-P energy: -55.391 bonds (distance) P-C4' energy: -50.135 flat angles C4'-P-C4' energy: -54.721 flat angles P-C4'-P energy: -39.391 tors. eta vs tors. theta energy: -72.985 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: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -867.125053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.125053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.325053 (E_RNA) where: Base-Base interactions energy: -528.781 where: short stacking energy: -222.643 Base-Backbone interact. energy: 0.110 local terms energy: -246.654308 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -60.741 flat angles C4'-P-C4' energy: -51.016 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -58.338 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: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -748.363279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.363279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.563279 (E_RNA) where: Base-Base interactions energy: -419.417 where: short stacking energy: -188.694 Base-Backbone interact. energy: -0.616 local terms energy: -236.530408 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -52.107 flat angles C4'-P-C4' energy: -57.772 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -48.890 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: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -649.667940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.667940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.867940 (E_RNA) where: Base-Base interactions energy: -371.209 where: short stacking energy: -154.815 Base-Backbone interact. energy: -0.558 local terms energy: -186.100656 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -53.371 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: -21.880 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: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -611.864897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.864897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.864897 (E_RNA) where: Base-Base interactions energy: -330.103 where: short stacking energy: -145.416 Base-Backbone interact. energy: 2.894 local terms energy: -194.656485 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -56.210 flat angles C4'-P-C4' energy: -45.786 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -30.094 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: 66 Temperature: 1.300000 Total energy: -597.575267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.575267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.575267 (E_RNA) where: Base-Base interactions energy: -319.280 where: short stacking energy: -131.619 Base-Backbone interact. energy: -0.872 local terms energy: -187.423825 where: bonds (distance) C4'-P energy: -35.917 bonds (distance) P-C4' energy: -57.144 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -32.584 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: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -572.769732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.769732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.369732 (E_RNA) where: Base-Base interactions energy: -379.801 where: short stacking energy: -164.207 Base-Backbone interact. energy: 1.585 local terms energy: -171.154513 where: bonds (distance) C4'-P energy: -34.552 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -31.142 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: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1047.095886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.095886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.495886 (E_RNA) where: Base-Base interactions energy: -668.499 where: short stacking energy: -282.832 Base-Backbone interact. energy: -1.388 local terms energy: -283.609242 where: bonds (distance) C4'-P energy: -49.831 bonds (distance) P-C4' energy: -50.266 flat angles C4'-P-C4' energy: -58.537 flat angles P-C4'-P energy: -45.856 tors. eta vs tors. theta energy: -79.119 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: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1011.009408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.009408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.209408 (E_RNA) where: Base-Base interactions energy: -622.179 where: short stacking energy: -281.600 Base-Backbone interact. energy: -0.627 local terms energy: -296.403334 where: bonds (distance) C4'-P energy: -60.048 bonds (distance) P-C4' energy: -53.878 flat angles C4'-P-C4' energy: -54.073 flat angles P-C4'-P energy: -43.319 tors. eta vs tors. theta energy: -85.085 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: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -955.143829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.143829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.143829 (E_RNA) where: Base-Base interactions energy: -585.901 where: short stacking energy: -252.956 Base-Backbone interact. energy: -0.613 local terms energy: -278.630153 where: bonds (distance) C4'-P energy: -51.555 bonds (distance) P-C4' energy: -56.975 flat angles C4'-P-C4' energy: -55.097 flat angles P-C4'-P energy: -36.816 tors. eta vs tors. theta energy: -78.187 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: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -891.398989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.398989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.398989 (E_RNA) where: Base-Base interactions energy: -544.913 where: short stacking energy: -224.636 Base-Backbone interact. energy: -0.145 local terms energy: -256.341157 where: bonds (distance) C4'-P energy: -49.717 bonds (distance) P-C4' energy: -56.475 flat angles C4'-P-C4' energy: -53.457 flat angles P-C4'-P energy: -40.760 tors. eta vs tors. theta energy: -55.932 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: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -927.211297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.211297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.411297 (E_RNA) where: Base-Base interactions energy: -572.938 where: short stacking energy: -245.772 Base-Backbone interact. energy: -2.194 local terms energy: -260.279050 where: bonds (distance) C4'-P energy: -48.319 bonds (distance) P-C4' energy: -51.826 flat angles C4'-P-C4' energy: -56.623 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -72.672 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: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -733.875834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.875834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.275834 (E_RNA) where: Base-Base interactions energy: -422.037 where: short stacking energy: -187.235 Base-Backbone interact. energy: 0.078 local terms energy: -218.316735 where: bonds (distance) C4'-P energy: -49.806 bonds (distance) P-C4' energy: -50.431 flat angles C4'-P-C4' energy: -50.322 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -35.266 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: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -728.323469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.323469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.523469 (E_RNA) where: Base-Base interactions energy: -415.656 where: short stacking energy: -181.782 Base-Backbone interact. energy: -1.606 local terms energy: -219.260494 where: bonds (distance) C4'-P energy: -50.536 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -47.514 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -44.876 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: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -616.769507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.769507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.969507 (E_RNA) where: Base-Base interactions energy: -329.261 where: short stacking energy: -146.460 Base-Backbone interact. energy: -0.006 local terms energy: -195.702072 where: bonds (distance) C4'-P energy: -52.609 bonds (distance) P-C4' energy: -44.997 flat angles C4'-P-C4' energy: -45.131 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -21.425 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: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -605.438117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.438117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.638117 (E_RNA) where: Base-Base interactions energy: -319.513 where: short stacking energy: -140.613 Base-Backbone interact. energy: -0.597 local terms energy: -193.528409 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -45.285 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -29.209 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: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -520.491281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.491281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.691281 (E_RNA) where: Base-Base interactions energy: -305.849 where: short stacking energy: -124.667 Base-Backbone interact. energy: -1.136 local terms energy: -184.706333 where: bonds (distance) C4'-P energy: -44.070 bonds (distance) P-C4' energy: -51.119 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -15.238 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: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1056.798540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.798540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.198540 (E_RNA) where: Base-Base interactions energy: -657.025 where: short stacking energy: -287.490 Base-Backbone interact. energy: -0.904 local terms energy: -305.269818 where: bonds (distance) C4'-P energy: -52.205 bonds (distance) P-C4' energy: -58.915 flat angles C4'-P-C4' energy: -65.005 flat angles P-C4'-P energy: -45.329 tors. eta vs tors. theta energy: -83.816 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: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1027.080148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.080148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.280148 (E_RNA) where: Base-Base interactions energy: -623.080 where: short stacking energy: -275.305 Base-Backbone interact. energy: -0.421 local terms energy: -311.779353 where: bonds (distance) C4'-P energy: -53.740 bonds (distance) P-C4' energy: -52.592 flat angles C4'-P-C4' energy: -59.866 flat angles P-C4'-P energy: -49.233 tors. eta vs tors. theta energy: -96.348 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: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -951.046829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.046829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.246829 (E_RNA) where: Base-Base interactions energy: -586.075 where: short stacking energy: -245.185 Base-Backbone interact. energy: -0.257 local terms energy: -272.914568 where: bonds (distance) C4'-P energy: -50.410 bonds (distance) P-C4' energy: -60.031 flat angles C4'-P-C4' energy: -60.501 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -71.110 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: 4, replica: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -896.145582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.145582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.345582 (E_RNA) where: Base-Base interactions energy: -547.121 where: short stacking energy: -230.288 Base-Backbone interact. energy: -0.911 local terms energy: -256.312873 where: bonds (distance) C4'-P energy: -48.048 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -57.614 flat angles P-C4'-P energy: -44.014 tors. eta vs tors. theta energy: -64.685 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: 5, replica: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -887.010969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.010969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.210969 (E_RNA) where: Base-Base interactions energy: -545.813 where: short stacking energy: -222.895 Base-Backbone interact. energy: 0.242 local terms energy: -249.639480 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -54.466 flat angles C4'-P-C4' energy: -53.989 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -60.805 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: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -686.825169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.825169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.225169 (E_RNA) where: Base-Base interactions energy: -360.277 where: short stacking energy: -150.390 Base-Backbone interact. energy: 0.590 local terms energy: -233.538424 where: bonds (distance) C4'-P energy: -49.296 bonds (distance) P-C4' energy: -54.191 flat angles C4'-P-C4' energy: -51.629 flat angles P-C4'-P energy: -39.224 tors. eta vs tors. theta energy: -39.198 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: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -712.068713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.068713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.268713 (E_RNA) where: Base-Base interactions energy: -396.398 where: short stacking energy: -168.275 Base-Backbone interact. energy: 1.326 local terms energy: -225.196456 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -49.773 flat angles C4'-P-C4' energy: -54.234 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -43.282 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: 8, replica: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -604.844289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.844289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.244289 (E_RNA) where: Base-Base interactions energy: -308.698 where: short stacking energy: -145.309 Base-Backbone interact. energy: -0.711 local terms energy: -201.836149 where: bonds (distance) C4'-P energy: -48.366 bonds (distance) P-C4' energy: -55.222 flat angles C4'-P-C4' energy: -42.343 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -30.885 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: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -579.119533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.119533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.519533 (E_RNA) where: Base-Base interactions energy: -301.070 where: short stacking energy: -128.447 Base-Backbone interact. energy: 1.499 local terms energy: -185.948649 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -51.208 flat angles C4'-P-C4' energy: -45.692 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -18.059 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: 68 Temperature: 1.350000 Total energy: -519.518895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.518895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.718895 (E_RNA) where: Base-Base interactions energy: -314.635 where: short stacking energy: -153.249 Base-Backbone interact. energy: -0.068 local terms energy: -176.016029 where: bonds (distance) C4'-P energy: -46.546 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -28.615 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: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1049.450472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.450472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.650472 (E_RNA) where: Base-Base interactions energy: -663.231 where: short stacking energy: -278.290 Base-Backbone interact. energy: 0.348 local terms energy: -294.767175 where: bonds (distance) C4'-P energy: -52.052 bonds (distance) P-C4' energy: -56.601 flat angles C4'-P-C4' energy: -63.149 flat angles P-C4'-P energy: -42.644 tors. eta vs tors. theta energy: -80.321 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: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1039.262680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.262680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.462680 (E_RNA) where: Base-Base interactions energy: -644.884 where: short stacking energy: -275.909 Base-Backbone interact. energy: -1.211 local terms energy: -301.367949 where: bonds (distance) C4'-P energy: -49.536 bonds (distance) P-C4' energy: -58.507 flat angles C4'-P-C4' energy: -60.073 flat angles P-C4'-P energy: -44.769 tors. eta vs tors. theta energy: -88.483 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: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -954.499571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.499571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.699571 (E_RNA) where: Base-Base interactions energy: -566.645 where: short stacking energy: -247.306 Base-Backbone interact. energy: -0.703 local terms energy: -295.350857 where: bonds (distance) C4'-P energy: -61.199 bonds (distance) P-C4' energy: -56.100 flat angles C4'-P-C4' energy: -62.822 flat angles P-C4'-P energy: -46.125 tors. eta vs tors. theta energy: -69.105 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: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -934.102202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.102202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.302202 (E_RNA) where: Base-Base interactions energy: -564.189 where: short stacking energy: -257.823 Base-Backbone interact. energy: -1.558 local terms energy: -276.555134 where: bonds (distance) C4'-P energy: -53.533 bonds (distance) P-C4' energy: -56.863 flat angles C4'-P-C4' energy: -55.455 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -76.976 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: 5, replica: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -865.476496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.476496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.676496 (E_RNA) where: Base-Base interactions energy: -514.915 where: short stacking energy: -217.381 Base-Backbone interact. energy: -0.284 local terms energy: -258.477890 where: bonds (distance) C4'-P energy: -41.922 bonds (distance) P-C4' energy: -59.697 flat angles C4'-P-C4' energy: -59.408 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -65.740 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: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -716.942108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.942108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.142108 (E_RNA) where: Base-Base interactions energy: -417.989 where: short stacking energy: -177.348 Base-Backbone interact. energy: 1.115 local terms energy: -208.268537 where: bonds (distance) C4'-P energy: -51.876 bonds (distance) P-C4' energy: -50.348 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -38.668 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: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -658.570125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.570125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.970125 (E_RNA) where: Base-Base interactions energy: -370.691 where: short stacking energy: -165.461 Base-Backbone interact. energy: 0.979 local terms energy: -195.258378 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -52.350 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -33.411 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: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -606.887281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.887281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.287281 (E_RNA) where: Base-Base interactions energy: -301.696 where: short stacking energy: -128.207 Base-Backbone interact. energy: -0.925 local terms energy: -210.665862 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -54.922 flat angles C4'-P-C4' energy: -55.767 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -25.757 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: 69 Temperature: 1.300000 Total energy: -599.970853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.970853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.970853 (E_RNA) where: Base-Base interactions energy: -315.428 where: short stacking energy: -148.868 Base-Backbone interact. energy: -0.831 local terms energy: -193.711618 where: bonds (distance) C4'-P energy: -44.662 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -52.726 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -24.949 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: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -478.777001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.777001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.577001 (E_RNA) where: Base-Base interactions energy: -269.117 where: short stacking energy: -129.033 Base-Backbone interact. energy: 1.032 local terms energy: -167.491743 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -36.792 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -23.388 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: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1061.602575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.602575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.602575 (E_RNA) where: Base-Base interactions energy: -671.303 where: short stacking energy: -285.015 Base-Backbone interact. energy: -0.442 local terms energy: -299.857981 where: bonds (distance) C4'-P energy: -57.745 bonds (distance) P-C4' energy: -53.282 flat angles C4'-P-C4' energy: -54.519 flat angles P-C4'-P energy: -45.367 tors. eta vs tors. theta energy: -88.945 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: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1038.723062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.723062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.723062 (E_RNA) where: Base-Base interactions energy: -650.393 where: short stacking energy: -277.407 Base-Backbone interact. energy: -1.256 local terms energy: -297.074948 where: bonds (distance) C4'-P energy: -49.488 bonds (distance) P-C4' energy: -58.723 flat angles C4'-P-C4' energy: -61.808 flat angles P-C4'-P energy: -44.781 tors. eta vs tors. theta energy: -82.275 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: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -935.250882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.250882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.250882 (E_RNA) where: Base-Base interactions energy: -571.853 where: short stacking energy: -245.607 Base-Backbone interact. energy: -0.230 local terms energy: -273.167670 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -55.129 flat angles C4'-P-C4' energy: -61.074 flat angles P-C4'-P energy: -42.187 tors. eta vs tors. theta energy: -69.764 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: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -907.104029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.104029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.504029 (E_RNA) where: Base-Base interactions energy: -559.623 where: short stacking energy: -234.915 Base-Backbone interact. energy: -1.206 local terms energy: -252.675469 where: bonds (distance) C4'-P energy: -52.284 bonds (distance) P-C4' energy: -55.196 flat angles C4'-P-C4' energy: -53.291 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -66.479 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: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -883.129019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.129019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.329019 (E_RNA) where: Base-Base interactions energy: -529.061 where: short stacking energy: -242.561 Base-Backbone interact. energy: 0.742 local terms energy: -263.010597 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -57.193 flat angles P-C4'-P energy: -45.903 tors. eta vs tors. theta energy: -75.176 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: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -728.053382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.053382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.453382 (E_RNA) where: Base-Base interactions energy: -407.242 where: short stacking energy: -175.995 Base-Backbone interact. energy: -0.395 local terms energy: -226.816494 where: bonds (distance) C4'-P energy: -52.998 bonds (distance) P-C4' energy: -50.883 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -36.062 tors. eta vs tors. theta energy: -35.251 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: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -652.297645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.297645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.697645 (E_RNA) where: Base-Base interactions energy: -357.701 where: short stacking energy: -165.856 Base-Backbone interact. energy: -0.992 local terms energy: -200.004312 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -55.324 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -41.588 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: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -613.715775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.715775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.515775 (E_RNA) where: Base-Base interactions energy: -305.402 where: short stacking energy: -159.469 Base-Backbone interact. energy: 0.125 local terms energy: -220.238159 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -52.765 flat angles C4'-P-C4' energy: -50.763 flat angles P-C4'-P energy: -33.020 tors. eta vs tors. theta energy: -41.504 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: 70 Temperature: 1.300000 Total energy: -602.678677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.678677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.078677 (E_RNA) where: Base-Base interactions energy: -303.707 where: short stacking energy: -128.736 Base-Backbone interact. energy: -0.306 local terms energy: -205.065412 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -51.238 flat angles C4'-P-C4' energy: -53.776 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -36.172 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: 70 Temperature: 1.350000 Total energy: -542.577167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.577167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.777167 (E_RNA) where: Base-Base interactions energy: -300.296 where: short stacking energy: -132.369 Base-Backbone interact. energy: -0.960 local terms energy: -167.521243 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -38.375 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -28.285 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: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1059.016352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.016352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.416352 (E_RNA) where: Base-Base interactions energy: -655.800 where: short stacking energy: -288.624 Base-Backbone interact. energy: -0.483 local terms energy: -309.133685 where: bonds (distance) C4'-P energy: -58.268 bonds (distance) P-C4' energy: -60.004 flat angles C4'-P-C4' energy: -64.102 flat angles P-C4'-P energy: -38.389 tors. eta vs tors. theta energy: -88.370 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: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1046.007218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.007218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.407218 (E_RNA) where: Base-Base interactions energy: -658.134 where: short stacking energy: -261.528 Base-Backbone interact. energy: 0.622 local terms energy: -294.894844 where: bonds (distance) C4'-P energy: -62.537 bonds (distance) P-C4' energy: -54.997 flat angles C4'-P-C4' energy: -62.941 flat angles P-C4'-P energy: -37.107 tors. eta vs tors. theta energy: -77.313 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: 3, replica: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -947.496017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.496017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.696017 (E_RNA) where: Base-Base interactions energy: -581.181 where: short stacking energy: -254.027 Base-Backbone interact. energy: -0.430 local terms energy: -274.085146 where: bonds (distance) C4'-P energy: -51.707 bonds (distance) P-C4' energy: -49.777 flat angles C4'-P-C4' energy: -59.686 flat angles P-C4'-P energy: -43.065 tors. eta vs tors. theta energy: -69.851 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: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -907.933962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.933962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.733962 (E_RNA) where: Base-Base interactions energy: -566.282 where: short stacking energy: -237.542 Base-Backbone interact. energy: 3.545 local terms energy: -256.997548 where: bonds (distance) C4'-P energy: -43.565 bonds (distance) P-C4' energy: -47.292 flat angles C4'-P-C4' energy: -60.380 flat angles P-C4'-P energy: -43.182 tors. eta vs tors. theta energy: -62.579 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: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -869.937358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.937358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.337358 (E_RNA) where: Base-Base interactions energy: -531.928 where: short stacking energy: -240.258 Base-Backbone interact. energy: -0.656 local terms energy: -243.753421 where: bonds (distance) C4'-P energy: -42.129 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -53.888 flat angles P-C4'-P energy: -40.554 tors. eta vs tors. theta energy: -68.021 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: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -696.468052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.468052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.468052 (E_RNA) where: Base-Base interactions energy: -386.856 where: short stacking energy: -170.899 Base-Backbone interact. energy: -2.276 local terms energy: -217.336654 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -51.137 flat angles C4'-P-C4' energy: -54.226 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -40.124 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: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -682.293055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.293055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.493055 (E_RNA) where: Base-Base interactions energy: -368.324 where: short stacking energy: -171.768 Base-Backbone interact. energy: -1.118 local terms energy: -221.051421 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -57.178 flat angles P-C4'-P energy: -37.158 tors. eta vs tors. theta energy: -42.722 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: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -627.659345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.659345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.859345 (E_RNA) where: Base-Base interactions energy: -348.041 where: short stacking energy: -167.660 Base-Backbone interact. energy: -0.715 local terms energy: -187.103656 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -50.502 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -38.695 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: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -597.396868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.396868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.396868 (E_RNA) where: Base-Base interactions energy: -325.790 where: short stacking energy: -154.952 Base-Backbone interact. energy: -1.073 local terms energy: -180.533999 where: bonds (distance) C4'-P energy: -49.400 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -26.275 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: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -576.528503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.528503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.328503 (E_RNA) where: Base-Base interactions energy: -329.520 where: short stacking energy: -139.254 Base-Backbone interact. energy: -0.797 local terms energy: -167.011638 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -26.226 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: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1073.499400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.499400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.899400 (E_RNA) where: Base-Base interactions energy: -656.268 where: short stacking energy: -283.598 Base-Backbone interact. energy: -0.909 local terms energy: -322.721986 where: bonds (distance) C4'-P energy: -57.574 bonds (distance) P-C4' energy: -61.787 flat angles C4'-P-C4' energy: -64.774 flat angles P-C4'-P energy: -47.683 tors. eta vs tors. theta energy: -90.903 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: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1049.172930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.172930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.572930 (E_RNA) where: Base-Base interactions energy: -659.721 where: short stacking energy: -272.355 Base-Backbone interact. energy: -0.206 local terms energy: -295.646785 where: bonds (distance) C4'-P energy: -54.626 bonds (distance) P-C4' energy: -56.808 flat angles C4'-P-C4' energy: -66.897 flat angles P-C4'-P energy: -40.295 tors. eta vs tors. theta energy: -77.021 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: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -930.739015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.739015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.939015 (E_RNA) where: Base-Base interactions energy: -563.808 where: short stacking energy: -238.370 Base-Backbone interact. energy: 2.589 local terms energy: -277.720427 where: bonds (distance) C4'-P energy: -57.194 bonds (distance) P-C4' energy: -56.270 flat angles C4'-P-C4' energy: -55.084 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -79.958 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: 4, replica: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -915.133941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.133941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.133941 (E_RNA) where: Base-Base interactions energy: -559.952 where: short stacking energy: -234.570 Base-Backbone interact. energy: -0.711 local terms energy: -264.470593 where: bonds (distance) C4'-P energy: -60.005 bonds (distance) P-C4' energy: -51.436 flat angles C4'-P-C4' energy: -60.493 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -62.888 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: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -844.262912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.262912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.662912 (E_RNA) where: Base-Base interactions energy: -501.430 where: short stacking energy: -216.010 Base-Backbone interact. energy: -1.694 local terms energy: -247.538907 where: bonds (distance) C4'-P energy: -42.000 bonds (distance) P-C4' energy: -50.364 flat angles C4'-P-C4' energy: -49.018 flat angles P-C4'-P energy: -38.296 tors. eta vs tors. theta energy: -67.861 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: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -750.942250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.942250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.342250 (E_RNA) where: Base-Base interactions energy: -429.891 where: short stacking energy: -184.873 Base-Backbone interact. energy: -0.812 local terms energy: -226.639839 where: bonds (distance) C4'-P energy: -46.918 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -47.076 flat angles P-C4'-P energy: -42.278 tors. eta vs tors. theta energy: -49.133 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: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -677.014089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.014089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.414089 (E_RNA) where: Base-Base interactions energy: -353.977 where: short stacking energy: -162.987 Base-Backbone interact. energy: -2.681 local terms energy: -226.756424 where: bonds (distance) C4'-P energy: -48.322 bonds (distance) P-C4' energy: -52.164 flat angles C4'-P-C4' energy: -54.654 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -43.871 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: 72 Temperature: 1.250000 Total energy: -622.065683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.065683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.465683 (E_RNA) where: Base-Base interactions energy: -320.296 where: short stacking energy: -148.459 Base-Backbone interact. energy: -0.402 local terms energy: -207.767295 where: bonds (distance) C4'-P energy: -56.953 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -53.314 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -21.248 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: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -558.914583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.914583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.714583 (E_RNA) where: Base-Base interactions energy: -309.808 where: short stacking energy: -132.112 Base-Backbone interact. energy: -0.778 local terms energy: -169.128322 where: bonds (distance) C4'-P energy: -46.435 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -16.574 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: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -574.623174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.623174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.623174 (E_RNA) where: Base-Base interactions energy: -320.300 where: short stacking energy: -131.272 Base-Backbone interact. energy: -0.943 local terms energy: -163.379923 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -7.541 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: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1055.093852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.093852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.493852 (E_RNA) where: Base-Base interactions energy: -645.110 where: short stacking energy: -300.980 Base-Backbone interact. energy: -0.656 local terms energy: -315.728036 where: bonds (distance) C4'-P energy: -59.451 bonds (distance) P-C4' energy: -56.948 flat angles C4'-P-C4' energy: -63.644 flat angles P-C4'-P energy: -42.167 tors. eta vs tors. theta energy: -93.518 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: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1022.389332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.389332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.589332 (E_RNA) where: Base-Base interactions energy: -632.528 where: short stacking energy: -270.942 Base-Backbone interact. energy: -2.329 local terms energy: -295.732950 where: bonds (distance) C4'-P energy: -52.572 bonds (distance) P-C4' energy: -56.169 flat angles C4'-P-C4' energy: -64.611 flat angles P-C4'-P energy: -39.511 tors. eta vs tors. theta energy: -82.870 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: 3, replica: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -941.597261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.597261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.797261 (E_RNA) where: Base-Base interactions energy: -570.291 where: short stacking energy: -252.408 Base-Backbone interact. energy: -0.832 local terms energy: -278.674333 where: bonds (distance) C4'-P energy: -55.795 bonds (distance) P-C4' energy: -61.291 flat angles C4'-P-C4' energy: -64.382 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -69.676 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: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -927.003734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.003734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.403734 (E_RNA) where: Base-Base interactions energy: -565.499 where: short stacking energy: -241.512 Base-Backbone interact. energy: 0.794 local terms energy: -268.698420 where: bonds (distance) C4'-P energy: -46.647 bonds (distance) P-C4' energy: -52.181 flat angles C4'-P-C4' energy: -57.426 flat angles P-C4'-P energy: -43.087 tors. eta vs tors. theta energy: -69.357 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: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -854.465022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.465022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.865022 (E_RNA) where: Base-Base interactions energy: -512.422 where: short stacking energy: -228.130 Base-Backbone interact. energy: -1.910 local terms energy: -246.533270 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -53.678 flat angles C4'-P-C4' energy: -56.990 flat angles P-C4'-P energy: -36.994 tors. eta vs tors. theta energy: -59.973 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: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -779.103457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.103457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.503457 (E_RNA) where: Base-Base interactions energy: -423.959 where: short stacking energy: -189.178 Base-Backbone interact. energy: 0.234 local terms energy: -261.778231 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -62.839 flat angles C4'-P-C4' energy: -58.859 flat angles P-C4'-P energy: -38.627 tors. eta vs tors. theta energy: -55.580 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: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -659.861569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.861569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.261569 (E_RNA) where: Base-Base interactions energy: -362.698 where: short stacking energy: -146.989 Base-Backbone interact. energy: -0.718 local terms energy: -202.845275 where: bonds (distance) C4'-P energy: -50.774 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -33.157 tors. eta vs tors. theta energy: -32.547 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: 73 Temperature: 1.250000 Total energy: -661.416985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.416985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.616985 (E_RNA) where: Base-Base interactions energy: -359.024 where: short stacking energy: -155.106 Base-Backbone interact. energy: 0.669 local terms energy: -211.262534 where: bonds (distance) C4'-P energy: -49.398 bonds (distance) P-C4' energy: -49.489 flat angles C4'-P-C4' energy: -45.942 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -38.473 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: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -583.762145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.762145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.562145 (E_RNA) where: Base-Base interactions energy: -317.424 where: short stacking energy: -139.034 Base-Backbone interact. energy: -1.330 local terms energy: -185.808109 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -46.391 flat angles C4'-P-C4' energy: -42.124 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -25.175 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: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -568.928140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.928140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.128140 (E_RNA) where: Base-Base interactions energy: -298.499 where: short stacking energy: -133.326 Base-Backbone interact. energy: -1.923 local terms energy: -176.706102 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -43.883 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -25.125 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: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1042.245198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.245198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.645198 (E_RNA) where: Base-Base interactions energy: -642.714 where: short stacking energy: -294.204 Base-Backbone interact. energy: -0.585 local terms energy: -305.346720 where: bonds (distance) C4'-P energy: -50.693 bonds (distance) P-C4' energy: -57.308 flat angles C4'-P-C4' energy: -65.795 flat angles P-C4'-P energy: -38.868 tors. eta vs tors. theta energy: -92.683 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: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1030.286601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.286601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.686601 (E_RNA) where: Base-Base interactions energy: -640.121 where: short stacking energy: -262.185 Base-Backbone interact. energy: 2.826 local terms energy: -299.391290 where: bonds (distance) C4'-P energy: -53.317 bonds (distance) P-C4' energy: -54.999 flat angles C4'-P-C4' energy: -66.864 flat angles P-C4'-P energy: -42.676 tors. eta vs tors. theta energy: -81.535 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: 3, replica: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -929.291678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.291678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.691678 (E_RNA) where: Base-Base interactions energy: -560.790 where: short stacking energy: -255.198 Base-Backbone interact. energy: -1.598 local terms energy: -273.303502 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -52.720 flat angles C4'-P-C4' energy: -56.145 flat angles P-C4'-P energy: -43.579 tors. eta vs tors. theta energy: -74.431 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: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -917.328447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.328447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.528447 (E_RNA) where: Base-Base interactions energy: -559.696 where: short stacking energy: -256.811 Base-Backbone interact. energy: -0.150 local terms energy: -265.682746 where: bonds (distance) C4'-P energy: -51.374 bonds (distance) P-C4' energy: -51.909 flat angles C4'-P-C4' energy: -47.361 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -83.855 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: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -846.908699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.908699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.108699 (E_RNA) where: Base-Base interactions energy: -507.720 where: short stacking energy: -216.414 Base-Backbone interact. energy: -2.454 local terms energy: -244.935505 where: bonds (distance) C4'-P energy: -47.754 bonds (distance) P-C4' energy: -58.540 flat angles C4'-P-C4' energy: -51.410 flat angles P-C4'-P energy: -35.408 tors. eta vs tors. theta energy: -51.824 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: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -781.648736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.648736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.848736 (E_RNA) where: Base-Base interactions energy: -451.188 where: short stacking energy: -202.670 Base-Backbone interact. energy: -1.100 local terms energy: -237.561358 where: bonds (distance) C4'-P energy: -53.832 bonds (distance) P-C4' energy: -49.043 flat angles C4'-P-C4' energy: -54.228 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -48.237 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: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -687.126846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.126846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.326846 (E_RNA) where: Base-Base interactions energy: -376.616 where: short stacking energy: -182.798 Base-Backbone interact. energy: 0.384 local terms energy: -219.095395 where: bonds (distance) C4'-P energy: -54.278 bonds (distance) P-C4' energy: -47.317 flat angles C4'-P-C4' energy: -42.952 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -44.046 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: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -615.009702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.009702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.009702 (E_RNA) where: Base-Base interactions energy: -322.934 where: short stacking energy: -132.245 Base-Backbone interact. energy: -2.070 local terms energy: -200.006199 where: bonds (distance) C4'-P energy: -37.181 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -38.775 tors. eta vs tors. theta energy: -32.206 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: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -590.914556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.914556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.314556 (E_RNA) where: Base-Base interactions energy: -307.820 where: short stacking energy: -132.435 Base-Backbone interact. energy: -0.751 local terms energy: -188.743668 where: bonds (distance) C4'-P energy: -50.141 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -54.381 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -27.018 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: 74 Temperature: 1.350000 Total energy: -571.061338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.061338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.861338 (E_RNA) where: Base-Base interactions energy: -291.303 where: short stacking energy: -133.306 Base-Backbone interact. energy: -0.344 local terms energy: -200.213682 where: bonds (distance) C4'-P energy: -53.557 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -45.618 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -29.889 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: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1058.159963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.159963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.559963 (E_RNA) where: Base-Base interactions energy: -654.964 where: short stacking energy: -304.672 Base-Backbone interact. energy: -1.236 local terms energy: -308.359090 where: bonds (distance) C4'-P energy: -55.620 bonds (distance) P-C4' energy: -56.932 flat angles C4'-P-C4' energy: -59.605 flat angles P-C4'-P energy: -46.305 tors. eta vs tors. theta energy: -89.897 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: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1028.199748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.199748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.599748 (E_RNA) where: Base-Base interactions energy: -649.465 where: short stacking energy: -265.243 Base-Backbone interact. energy: -0.431 local terms energy: -284.703314 where: bonds (distance) C4'-P energy: -57.499 bonds (distance) P-C4' energy: -57.210 flat angles C4'-P-C4' energy: -60.528 flat angles P-C4'-P energy: -35.159 tors. eta vs tors. theta energy: -74.308 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: 3, replica: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -939.472108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.472108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.872108 (E_RNA) where: Base-Base interactions energy: -574.700 where: short stacking energy: -249.888 Base-Backbone interact. energy: 0.565 local terms energy: -271.737106 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -61.130 flat angles C4'-P-C4' energy: -56.876 flat angles P-C4'-P energy: -43.232 tors. eta vs tors. theta energy: -68.175 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: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -895.730182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.730182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.930182 (E_RNA) where: Base-Base interactions energy: -560.579 where: short stacking energy: -238.092 Base-Backbone interact. energy: -1.214 local terms energy: -242.136302 where: bonds (distance) C4'-P energy: -42.447 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -53.840 flat angles P-C4'-P energy: -33.336 tors. eta vs tors. theta energy: -69.635 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: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -843.168220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.168220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.968220 (E_RNA) where: Base-Base interactions energy: -497.697 where: short stacking energy: -242.617 Base-Backbone interact. energy: -0.672 local terms energy: -256.598337 where: bonds (distance) C4'-P energy: -45.030 bonds (distance) P-C4' energy: -52.258 flat angles C4'-P-C4' energy: -58.239 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -68.386 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: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -706.085207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.085207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.885207 (E_RNA) where: Base-Base interactions energy: -411.749 where: short stacking energy: -184.045 Base-Backbone interact. energy: -0.727 local terms energy: -205.408794 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -51.808 flat angles C4'-P-C4' energy: -50.779 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -32.706 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: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -728.860653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.860653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.260653 (E_RNA) where: Base-Base interactions energy: -407.486 where: short stacking energy: -171.489 Base-Backbone interact. energy: -0.638 local terms energy: -227.136262 where: bonds (distance) C4'-P energy: -54.182 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -50.537 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -51.429 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: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -628.753952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.753952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.953952 (E_RNA) where: Base-Base interactions energy: -333.893 where: short stacking energy: -154.433 Base-Backbone interact. energy: -1.336 local terms energy: -201.725207 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -52.345 flat angles C4'-P-C4' energy: -49.390 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -28.737 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: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -595.411169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.411169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.611169 (E_RNA) where: Base-Base interactions energy: -306.313 where: short stacking energy: -147.668 Base-Backbone interact. energy: -0.466 local terms energy: -196.832300 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -46.845 flat angles C4'-P-C4' energy: -42.435 flat angles P-C4'-P energy: -32.927 tors. eta vs tors. theta energy: -28.756 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: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -566.424355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.424355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.024355 (E_RNA) where: Base-Base interactions energy: -308.759 where: short stacking energy: -133.189 Base-Backbone interact. energy: 3.634 local terms energy: -192.899369 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -48.332 flat angles C4'-P-C4' energy: -60.162 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -25.422 Dist. restrs. and SS energy: -68.400 (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: 76 Temperature: 0.900000 Total energy: -1044.894338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.894338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.294338 (E_RNA) where: Base-Base interactions energy: -662.847 where: short stacking energy: -290.752 Base-Backbone interact. energy: -0.104 local terms energy: -288.344083 where: bonds (distance) C4'-P energy: -52.251 bonds (distance) P-C4' energy: -50.380 flat angles C4'-P-C4' energy: -60.373 flat angles P-C4'-P energy: -42.063 tors. eta vs tors. theta energy: -83.277 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: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1030.954722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.954722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.354722 (E_RNA) where: Base-Base interactions energy: -635.515 where: short stacking energy: -290.738 Base-Backbone interact. energy: -0.055 local terms energy: -301.784719 where: bonds (distance) C4'-P energy: -50.872 bonds (distance) P-C4' energy: -53.968 flat angles C4'-P-C4' energy: -64.640 flat angles P-C4'-P energy: -41.589 tors. eta vs tors. theta energy: -90.716 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: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -948.613074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.613074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.013074 (E_RNA) where: Base-Base interactions energy: -581.704 where: short stacking energy: -253.254 Base-Backbone interact. energy: 0.761 local terms energy: -274.069938 where: bonds (distance) C4'-P energy: -55.021 bonds (distance) P-C4' energy: -55.440 flat angles C4'-P-C4' energy: -48.295 flat angles P-C4'-P energy: -43.465 tors. eta vs tors. theta energy: -71.848 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: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -884.920318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.920318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.120318 (E_RNA) where: Base-Base interactions energy: -524.747 where: short stacking energy: -223.255 Base-Backbone interact. energy: 1.098 local terms energy: -269.470897 where: bonds (distance) C4'-P energy: -50.652 bonds (distance) P-C4' energy: -55.110 flat angles C4'-P-C4' energy: -56.891 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -72.704 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: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -847.660077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.660077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.060077 (E_RNA) where: Base-Base interactions energy: -500.179 where: short stacking energy: -233.073 Base-Backbone interact. energy: -1.422 local terms energy: -252.458890 where: bonds (distance) C4'-P energy: -51.333 bonds (distance) P-C4' energy: -48.844 flat angles C4'-P-C4' energy: -52.401 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -67.864 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: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -745.027498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.027498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.027498 (E_RNA) where: Base-Base interactions energy: -429.127 where: short stacking energy: -216.328 Base-Backbone interact. energy: -1.245 local terms energy: -224.655024 where: bonds (distance) C4'-P energy: -52.313 bonds (distance) P-C4' energy: -43.353 flat angles C4'-P-C4' energy: -51.766 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -52.384 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: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -727.357032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.357032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.757032 (E_RNA) where: Base-Base interactions energy: -414.313 where: short stacking energy: -161.288 Base-Backbone interact. energy: 1.598 local terms energy: -221.041782 where: bonds (distance) C4'-P energy: -58.978 bonds (distance) P-C4' energy: -50.142 flat angles C4'-P-C4' energy: -46.811 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -32.016 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: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -641.274267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.274267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.674267 (E_RNA) where: Base-Base interactions energy: -352.476 where: short stacking energy: -168.113 Base-Backbone interact. energy: -0.045 local terms energy: -195.153526 where: bonds (distance) C4'-P energy: -46.359 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -35.244 tors. eta vs tors. theta energy: -40.876 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: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -592.853614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.853614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.253614 (E_RNA) where: Base-Base interactions energy: -328.736 where: short stacking energy: -134.904 Base-Backbone interact. energy: -0.822 local terms energy: -187.695909 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -37.882 tors. eta vs tors. theta energy: -28.328 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: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -545.109179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.109179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.509179 (E_RNA) where: Base-Base interactions energy: -292.809 where: short stacking energy: -138.032 Base-Backbone interact. energy: -1.114 local terms energy: -157.585423 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -43.287 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -15.367 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: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1056.798393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.798393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.198393 (E_RNA) where: Base-Base interactions energy: -673.931 where: short stacking energy: -282.380 Base-Backbone interact. energy: -1.624 local terms energy: -287.642731 where: bonds (distance) C4'-P energy: -52.219 bonds (distance) P-C4' energy: -58.509 flat angles C4'-P-C4' energy: -59.237 flat angles P-C4'-P energy: -42.615 tors. eta vs tors. theta energy: -75.063 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: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1027.054111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.054111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.454111 (E_RNA) where: Base-Base interactions energy: -624.123 where: short stacking energy: -288.352 Base-Backbone interact. energy: -0.561 local terms energy: -308.770309 where: bonds (distance) C4'-P energy: -57.169 bonds (distance) P-C4' energy: -55.205 flat angles C4'-P-C4' energy: -64.284 flat angles P-C4'-P energy: -37.202 tors. eta vs tors. theta energy: -94.910 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: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -971.307397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.307397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.307397 (E_RNA) where: Base-Base interactions energy: -598.726 where: short stacking energy: -269.673 Base-Backbone interact. energy: -0.424 local terms energy: -282.157762 where: bonds (distance) C4'-P energy: -55.992 bonds (distance) P-C4' energy: -51.535 flat angles C4'-P-C4' energy: -58.314 flat angles P-C4'-P energy: -36.713 tors. eta vs tors. theta energy: -79.604 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: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -895.187570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.187570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.387570 (E_RNA) where: Base-Base interactions energy: -552.121 where: short stacking energy: -226.003 Base-Backbone interact. energy: -0.404 local terms energy: -250.862880 where: bonds (distance) C4'-P energy: -46.776 bonds (distance) P-C4' energy: -57.142 flat angles C4'-P-C4' energy: -57.308 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -57.112 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: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -846.407123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.407123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.807123 (E_RNA) where: Base-Base interactions energy: -519.380 where: short stacking energy: -213.308 Base-Backbone interact. energy: 0.836 local terms energy: -234.262783 where: bonds (distance) C4'-P energy: -43.784 bonds (distance) P-C4' energy: -45.857 flat angles C4'-P-C4' energy: -56.704 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -59.547 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: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -735.100906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.100906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.500906 (E_RNA) where: Base-Base interactions energy: -415.476 where: short stacking energy: -200.258 Base-Backbone interact. energy: -0.444 local terms energy: -225.581226 where: bonds (distance) C4'-P energy: -47.412 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -51.396 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: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -752.150492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.150492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.150492 (E_RNA) where: Base-Base interactions energy: -438.808 where: short stacking energy: -202.760 Base-Backbone interact. energy: -1.713 local terms energy: -221.629253 where: bonds (distance) C4'-P energy: -46.227 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -48.343 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -48.168 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: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -628.368691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.368691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.568691 (E_RNA) where: Base-Base interactions energy: -338.784 where: short stacking energy: -140.463 Base-Backbone interact. energy: -2.147 local terms energy: -213.638450 where: bonds (distance) C4'-P energy: -58.360 bonds (distance) P-C4' energy: -55.240 flat angles C4'-P-C4' energy: -44.167 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -26.161 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: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -659.462637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.462637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.862637 (E_RNA) where: Base-Base interactions energy: -336.510 where: short stacking energy: -162.618 Base-Backbone interact. energy: 0.293 local terms energy: -229.645303 where: bonds (distance) C4'-P energy: -51.294 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -52.772 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -44.742 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: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -569.262270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.262270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.062270 (E_RNA) where: Base-Base interactions energy: -312.152 where: short stacking energy: -136.839 Base-Backbone interact. energy: -0.660 local terms energy: -168.250531 where: bonds (distance) C4'-P energy: -36.662 bonds (distance) P-C4' energy: -42.033 flat angles C4'-P-C4' energy: -49.619 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -19.514 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: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1037.607470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.607470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.007470 (E_RNA) where: Base-Base interactions energy: -636.339 where: short stacking energy: -286.079 Base-Backbone interact. energy: -0.433 local terms energy: -307.235801 where: bonds (distance) C4'-P energy: -50.781 bonds (distance) P-C4' energy: -58.066 flat angles C4'-P-C4' energy: -64.473 flat angles P-C4'-P energy: -39.875 tors. eta vs tors. theta energy: -94.040 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: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1048.952925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.952925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.352925 (E_RNA) where: Base-Base interactions energy: -669.051 where: short stacking energy: -271.195 Base-Backbone interact. energy: -0.491 local terms energy: -285.811142 where: bonds (distance) C4'-P energy: -44.716 bonds (distance) P-C4' energy: -59.952 flat angles C4'-P-C4' energy: -59.492 flat angles P-C4'-P energy: -42.684 tors. eta vs tors. theta energy: -78.967 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: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -959.364176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.364176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.764176 (E_RNA) where: Base-Base interactions energy: -592.393 where: short stacking energy: -270.089 Base-Backbone interact. energy: -0.826 local terms energy: -272.545215 where: bonds (distance) C4'-P energy: -56.606 bonds (distance) P-C4' energy: -50.425 flat angles C4'-P-C4' energy: -53.850 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -79.997 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: 4, replica: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -913.539634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.539634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.939634 (E_RNA) where: Base-Base interactions energy: -552.180 where: short stacking energy: -225.665 Base-Backbone interact. energy: -0.815 local terms energy: -266.944256 where: bonds (distance) C4'-P energy: -51.129 bonds (distance) P-C4' energy: -49.738 flat angles C4'-P-C4' energy: -57.781 flat angles P-C4'-P energy: -44.003 tors. eta vs tors. theta energy: -64.293 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: 5, replica: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -827.974070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.974070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.974070 (E_RNA) where: Base-Base interactions energy: -505.487 where: short stacking energy: -220.823 Base-Backbone interact. energy: -0.228 local terms energy: -232.258845 where: bonds (distance) C4'-P energy: -42.965 bonds (distance) P-C4' energy: -51.740 flat angles C4'-P-C4' energy: -53.023 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -52.931 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: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -734.937048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.937048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.137048 (E_RNA) where: Base-Base interactions energy: -415.764 where: short stacking energy: -211.756 Base-Backbone interact. energy: -0.147 local terms energy: -227.226878 where: bonds (distance) C4'-P energy: -47.132 bonds (distance) P-C4' energy: -51.950 flat angles C4'-P-C4' energy: -41.112 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -60.638 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: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -748.775498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.775498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.175498 (E_RNA) where: Base-Base interactions energy: -443.483 where: short stacking energy: -211.165 Base-Backbone interact. energy: 0.337 local terms energy: -212.028910 where: bonds (distance) C4'-P energy: -48.763 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -43.349 tors. eta vs tors. theta energy: -47.705 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: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -590.090078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.090078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.890078 (E_RNA) where: Base-Base interactions energy: -327.404 where: short stacking energy: -156.908 Base-Backbone interact. energy: -0.928 local terms energy: -191.558055 where: bonds (distance) C4'-P energy: -52.314 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -53.350 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -16.545 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: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -656.209458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.209458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.409458 (E_RNA) where: Base-Base interactions energy: -378.496 where: short stacking energy: -169.619 Base-Backbone interact. energy: -1.784 local terms energy: -193.129374 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -47.917 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -41.749 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: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -578.672231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.672231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.872231 (E_RNA) where: Base-Base interactions energy: -305.368 where: short stacking energy: -138.252 Base-Backbone interact. energy: -0.962 local terms energy: -180.542320 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -27.805 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: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1027.108383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.108383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.308383 (E_RNA) where: Base-Base interactions energy: -635.377 where: short stacking energy: -281.103 Base-Backbone interact. energy: -0.867 local terms energy: -299.064105 where: bonds (distance) C4'-P energy: -52.774 bonds (distance) P-C4' energy: -58.624 flat angles C4'-P-C4' energy: -61.216 flat angles P-C4'-P energy: -40.143 tors. eta vs tors. theta energy: -86.308 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: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1035.890257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.890257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.290257 (E_RNA) where: Base-Base interactions energy: -645.050 where: short stacking energy: -282.956 Base-Backbone interact. energy: -0.970 local terms energy: -296.271045 where: bonds (distance) C4'-P energy: -54.118 bonds (distance) P-C4' energy: -56.617 flat angles C4'-P-C4' energy: -64.708 flat angles P-C4'-P energy: -40.109 tors. eta vs tors. theta energy: -80.719 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: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -983.033055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.033055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.433055 (E_RNA) where: Base-Base interactions energy: -612.674 where: short stacking energy: -267.721 Base-Backbone interact. energy: -1.680 local terms energy: -275.079673 where: bonds (distance) C4'-P energy: -54.852 bonds (distance) P-C4' energy: -49.556 flat angles C4'-P-C4' energy: -52.099 flat angles P-C4'-P energy: -38.227 tors. eta vs tors. theta energy: -80.345 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: 4, replica: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -910.694133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.694133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.894133 (E_RNA) where: Base-Base interactions energy: -557.427 where: short stacking energy: -233.254 Base-Backbone interact. energy: 0.572 local terms energy: -262.039285 where: bonds (distance) C4'-P energy: -54.433 bonds (distance) P-C4' energy: -57.445 flat angles C4'-P-C4' energy: -55.421 flat angles P-C4'-P energy: -37.388 tors. eta vs tors. theta energy: -57.353 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: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -792.939780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.939780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.339780 (E_RNA) where: Base-Base interactions energy: -462.693 where: short stacking energy: -207.404 Base-Backbone interact. energy: 0.586 local terms energy: -237.232470 where: bonds (distance) C4'-P energy: -37.228 bonds (distance) P-C4' energy: -51.247 flat angles C4'-P-C4' energy: -58.244 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -52.996 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: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -758.880648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.880648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.080648 (E_RNA) where: Base-Base interactions energy: -451.243 where: short stacking energy: -190.286 Base-Backbone interact. energy: -3.071 local terms energy: -212.767113 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -32.976 tors. eta vs tors. theta energy: -51.264 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: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -749.545456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.545456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.745456 (E_RNA) where: Base-Base interactions energy: -429.382 where: short stacking energy: -217.561 Base-Backbone interact. energy: 0.397 local terms energy: -228.760425 where: bonds (distance) C4'-P energy: -38.082 bonds (distance) P-C4' energy: -49.858 flat angles C4'-P-C4' energy: -49.165 flat angles P-C4'-P energy: -36.519 tors. eta vs tors. theta energy: -55.136 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: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -708.697811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.697811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.097811 (E_RNA) where: Base-Base interactions energy: -424.816 where: short stacking energy: -166.592 Base-Backbone interact. energy: -0.026 local terms energy: -190.255541 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -43.972 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: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -587.562659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.562659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.762659 (E_RNA) where: Base-Base interactions energy: -343.732 where: short stacking energy: -144.954 Base-Backbone interact. energy: -1.230 local terms energy: -168.800893 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -52.955 flat angles C4'-P-C4' energy: -44.304 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -19.584 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: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -565.327652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.327652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.727652 (E_RNA) where: Base-Base interactions energy: -295.652 where: short stacking energy: -131.227 Base-Backbone interact. energy: 2.709 local terms energy: -178.784885 where: bonds (distance) C4'-P energy: -43.966 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -28.102 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: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1054.218578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.218578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.618578 (E_RNA) where: Base-Base interactions energy: -672.033 where: short stacking energy: -280.106 Base-Backbone interact. energy: 2.622 local terms energy: -291.207955 where: bonds (distance) C4'-P energy: -57.971 bonds (distance) P-C4' energy: -57.997 flat angles C4'-P-C4' energy: -60.452 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -81.850 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: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1034.794300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.794300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.994300 (E_RNA) where: Base-Base interactions energy: -651.919 where: short stacking energy: -309.808 Base-Backbone interact. energy: -0.578 local terms energy: -290.497343 where: bonds (distance) C4'-P energy: -52.552 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -57.265 flat angles P-C4'-P energy: -42.480 tors. eta vs tors. theta energy: -93.754 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: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -979.601336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.601336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.601336 (E_RNA) where: Base-Base interactions energy: -605.621 where: short stacking energy: -284.646 Base-Backbone interact. energy: 0.466 local terms energy: -284.445751 where: bonds (distance) C4'-P energy: -55.629 bonds (distance) P-C4' energy: -54.752 flat angles C4'-P-C4' energy: -53.563 flat angles P-C4'-P energy: -44.173 tors. eta vs tors. theta energy: -76.328 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: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -873.959387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.959387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.359387 (E_RNA) where: Base-Base interactions energy: -538.558 where: short stacking energy: -221.182 Base-Backbone interact. energy: -1.060 local terms energy: -240.740712 where: bonds (distance) C4'-P energy: -48.779 bonds (distance) P-C4' energy: -50.160 flat angles C4'-P-C4' energy: -48.957 flat angles P-C4'-P energy: -31.172 tors. eta vs tors. theta energy: -61.673 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: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -822.167381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.167381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.967381 (E_RNA) where: Base-Base interactions energy: -505.420 where: short stacking energy: -209.154 Base-Backbone interact. energy: -1.473 local terms energy: -227.073918 where: bonds (distance) C4'-P energy: -40.972 bonds (distance) P-C4' energy: -47.178 flat angles C4'-P-C4' energy: -51.658 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -57.748 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: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -738.483898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.483898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.683898 (E_RNA) where: Base-Base interactions energy: -429.018 where: short stacking energy: -191.317 Base-Backbone interact. energy: 1.327 local terms energy: -218.993607 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -58.414 flat angles P-C4'-P energy: -34.500 tors. eta vs tors. theta energy: -50.854 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: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -743.729528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.729528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.529528 (E_RNA) where: Base-Base interactions energy: -433.357 where: short stacking energy: -187.229 Base-Backbone interact. energy: -0.696 local terms energy: -221.476734 where: bonds (distance) C4'-P energy: -41.719 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -48.261 flat angles P-C4'-P energy: -36.546 tors. eta vs tors. theta energy: -44.851 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: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -702.057457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.057457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.857457 (E_RNA) where: Base-Base interactions energy: -389.863 where: short stacking energy: -169.186 Base-Backbone interact. energy: -0.510 local terms energy: -223.484700 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -53.808 flat angles C4'-P-C4' energy: -52.254 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -45.309 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: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -568.384293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.384293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.784293 (E_RNA) where: Base-Base interactions energy: -288.300 where: short stacking energy: -122.446 Base-Backbone interact. energy: -1.523 local terms energy: -184.960813 where: bonds (distance) C4'-P energy: -45.192 bonds (distance) P-C4' energy: -43.490 flat angles C4'-P-C4' energy: -44.850 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -30.653 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: 80 Temperature: 1.350000 Total energy: -542.796338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.796338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.996338 (E_RNA) where: Base-Base interactions energy: -311.812 where: short stacking energy: -121.116 Base-Backbone interact. energy: 3.528 local terms energy: -151.712166 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -46.582 flat angles C4'-P-C4' energy: -37.287 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: -19.610 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: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1029.658937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.658937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.858937 (E_RNA) where: Base-Base interactions energy: -640.876 where: short stacking energy: -271.157 Base-Backbone interact. energy: -0.282 local terms energy: -296.701753 where: bonds (distance) C4'-P energy: -58.735 bonds (distance) P-C4' energy: -54.924 flat angles C4'-P-C4' energy: -61.017 flat angles P-C4'-P energy: -44.622 tors. eta vs tors. theta energy: -77.403 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: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1038.045150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.045150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.445150 (E_RNA) where: Base-Base interactions energy: -642.068 where: short stacking energy: -300.126 Base-Backbone interact. energy: -1.575 local terms energy: -300.802350 where: bonds (distance) C4'-P energy: -48.845 bonds (distance) P-C4' energy: -51.345 flat angles C4'-P-C4' energy: -59.168 flat angles P-C4'-P energy: -45.187 tors. eta vs tors. theta energy: -96.258 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: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -979.343289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.343289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.343289 (E_RNA) where: Base-Base interactions energy: -605.676 where: short stacking energy: -263.448 Base-Backbone interact. energy: -1.043 local terms energy: -282.623854 where: bonds (distance) C4'-P energy: -47.544 bonds (distance) P-C4' energy: -50.951 flat angles C4'-P-C4' energy: -56.306 flat angles P-C4'-P energy: -44.706 tors. eta vs tors. theta energy: -83.117 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: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -866.633476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.633476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.033476 (E_RNA) where: Base-Base interactions energy: -511.023 where: short stacking energy: -220.438 Base-Backbone interact. energy: 0.289 local terms energy: -262.300207 where: bonds (distance) C4'-P energy: -51.519 bonds (distance) P-C4' energy: -55.017 flat angles C4'-P-C4' energy: -54.668 flat angles P-C4'-P energy: -44.153 tors. eta vs tors. theta energy: -56.943 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: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -863.290051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.290051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.490051 (E_RNA) where: Base-Base interactions energy: -513.933 where: short stacking energy: -232.934 Base-Backbone interact. energy: -0.629 local terms energy: -256.927430 where: bonds (distance) C4'-P energy: -48.827 bonds (distance) P-C4' energy: -45.678 flat angles C4'-P-C4' energy: -61.258 flat angles P-C4'-P energy: -40.439 tors. eta vs tors. theta energy: -60.726 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: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -764.767353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.767353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.167353 (E_RNA) where: Base-Base interactions energy: -436.545 where: short stacking energy: -198.559 Base-Backbone interact. energy: -1.407 local terms energy: -233.215565 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -49.370 flat angles C4'-P-C4' energy: -48.602 flat angles P-C4'-P energy: -35.729 tors. eta vs tors. theta energy: -52.527 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: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -737.412041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.412041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.812041 (E_RNA) where: Base-Base interactions energy: -434.516 where: short stacking energy: -178.159 Base-Backbone interact. energy: -1.186 local terms energy: -208.109746 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -53.102 flat angles C4'-P-C4' energy: -41.310 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -45.567 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: 81 Temperature: 1.250000 Total energy: -683.232503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.232503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.632503 (E_RNA) where: Base-Base interactions energy: -388.520 where: short stacking energy: -180.283 Base-Backbone interact. energy: -0.918 local terms energy: -200.194277 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -44.780 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -35.323 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: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -587.544026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.544026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.744026 (E_RNA) where: Base-Base interactions energy: -296.876 where: short stacking energy: -130.409 Base-Backbone interact. energy: 0.448 local terms energy: -199.315745 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -56.571 flat angles C4'-P-C4' energy: -44.932 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -30.949 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: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -542.940143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.940143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.540143 (E_RNA) where: Base-Base interactions energy: -308.382 where: short stacking energy: -125.299 Base-Backbone interact. energy: -0.866 local terms energy: -156.291948 where: bonds (distance) C4'-P energy: -45.422 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -38.227 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -19.876 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: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1050.048182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.048182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.248182 (E_RNA) where: Base-Base interactions energy: -655.771 where: short stacking energy: -273.182 Base-Backbone interact. energy: -0.112 local terms energy: -302.365255 where: bonds (distance) C4'-P energy: -50.201 bonds (distance) P-C4' energy: -52.209 flat angles C4'-P-C4' energy: -67.753 flat angles P-C4'-P energy: -49.023 tors. eta vs tors. theta energy: -83.180 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: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1017.289426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.289426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.489426 (E_RNA) where: Base-Base interactions energy: -637.281 where: short stacking energy: -295.435 Base-Backbone interact. energy: -0.121 local terms energy: -288.087202 where: bonds (distance) C4'-P energy: -47.192 bonds (distance) P-C4' energy: -57.442 flat angles C4'-P-C4' energy: -64.389 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -89.937 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: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -998.288550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.288550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.488550 (E_RNA) where: Base-Base interactions energy: -635.169 where: short stacking energy: -265.110 Base-Backbone interact. energy: -0.425 local terms energy: -270.894654 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -53.309 flat angles C4'-P-C4' energy: -52.524 flat angles P-C4'-P energy: -40.112 tors. eta vs tors. theta energy: -77.525 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: 4, replica: 10 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -873.927070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.927070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.127070 (E_RNA) where: Base-Base interactions energy: -512.663 where: short stacking energy: -231.968 Base-Backbone interact. energy: -1.318 local terms energy: -268.145743 where: bonds (distance) C4'-P energy: -51.568 bonds (distance) P-C4' energy: -53.365 flat angles C4'-P-C4' energy: -54.315 flat angles P-C4'-P energy: -41.869 tors. eta vs tors. theta energy: -67.029 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: 5, replica: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -856.152783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.152783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.552783 (E_RNA) where: Base-Base interactions energy: -524.112 where: short stacking energy: -207.173 Base-Backbone interact. energy: -0.641 local terms energy: -237.799712 where: bonds (distance) C4'-P energy: -46.065 bonds (distance) P-C4' energy: -51.761 flat angles C4'-P-C4' energy: -47.978 flat angles P-C4'-P energy: -33.100 tors. eta vs tors. theta energy: -58.896 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: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -766.071031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.071031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.271031 (E_RNA) where: Base-Base interactions energy: -449.627 where: short stacking energy: -195.250 Base-Backbone interact. energy: 0.493 local terms energy: -225.137572 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -49.082 flat angles P-C4'-P energy: -37.311 tors. eta vs tors. theta energy: -48.490 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: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -736.029466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.029466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.029466 (E_RNA) where: Base-Base interactions energy: -411.511 where: short stacking energy: -194.403 Base-Backbone interact. energy: 2.079 local terms energy: -236.597723 where: bonds (distance) C4'-P energy: -46.812 bonds (distance) P-C4' energy: -51.339 flat angles C4'-P-C4' energy: -49.349 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -54.556 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: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -664.139445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.139445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.339445 (E_RNA) where: Base-Base interactions energy: -380.429 where: short stacking energy: -177.578 Base-Backbone interact. energy: -0.516 local terms energy: -191.393769 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -53.448 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -35.815 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: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -603.841230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.841230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.641230 (E_RNA) where: Base-Base interactions energy: -347.497 where: short stacking energy: -132.284 Base-Backbone interact. energy: 2.251 local terms energy: -179.395400 where: bonds (distance) C4'-P energy: -36.513 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -41.857 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -26.520 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: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -614.159351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.159351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.559351 (E_RNA) where: Base-Base interactions energy: -329.359 where: short stacking energy: -157.285 Base-Backbone interact. energy: 1.604 local terms energy: -192.804872 where: bonds (distance) C4'-P energy: -38.965 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -50.397 flat angles P-C4'-P energy: -36.904 tors. eta vs tors. theta energy: -30.629 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: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1056.965760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.965760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.365760 (E_RNA) where: Base-Base interactions energy: -664.960 where: short stacking energy: -269.129 Base-Backbone interact. energy: -0.552 local terms energy: -297.853240 where: bonds (distance) C4'-P energy: -52.892 bonds (distance) P-C4' energy: -55.562 flat angles C4'-P-C4' energy: -60.161 flat angles P-C4'-P energy: -43.295 tors. eta vs tors. theta energy: -85.944 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: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1038.755673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.755673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.955673 (E_RNA) where: Base-Base interactions energy: -670.238 where: short stacking energy: -273.071 Base-Backbone interact. energy: -1.097 local terms energy: -275.620618 where: bonds (distance) C4'-P energy: -52.717 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -62.070 flat angles P-C4'-P energy: -35.296 tors. eta vs tors. theta energy: -78.671 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: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1017.413596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.413596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.813596 (E_RNA) where: Base-Base interactions energy: -633.502 where: short stacking energy: -266.875 Base-Backbone interact. energy: -0.197 local terms energy: -290.115042 where: bonds (distance) C4'-P energy: -50.159 bonds (distance) P-C4' energy: -52.998 flat angles C4'-P-C4' energy: -58.363 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -90.644 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: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -867.815092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.815092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.015092 (E_RNA) where: Base-Base interactions energy: -523.875 where: short stacking energy: -228.555 Base-Backbone interact. energy: -0.834 local terms energy: -251.306421 where: bonds (distance) C4'-P energy: -47.444 bonds (distance) P-C4' energy: -48.323 flat angles C4'-P-C4' energy: -52.153 flat angles P-C4'-P energy: -35.508 tors. eta vs tors. theta energy: -67.877 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: 5, replica: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -861.803235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.803235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.203235 (E_RNA) where: Base-Base interactions energy: -525.010 where: short stacking energy: -223.427 Base-Backbone interact. energy: -0.403 local terms energy: -242.789273 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -48.183 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -36.112 tors. eta vs tors. theta energy: -64.349 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: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -741.213156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.213156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.613156 (E_RNA) where: Base-Base interactions energy: -424.321 where: short stacking energy: -191.256 Base-Backbone interact. energy: 0.583 local terms energy: -223.874678 where: bonds (distance) C4'-P energy: -35.710 bonds (distance) P-C4' energy: -63.123 flat angles C4'-P-C4' energy: -46.592 flat angles P-C4'-P energy: -30.558 tors. eta vs tors. theta energy: -47.891 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: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -719.602586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.602586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.802586 (E_RNA) where: Base-Base interactions energy: -416.847 where: short stacking energy: -179.895 Base-Backbone interact. energy: -1.312 local terms energy: -209.644088 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -53.005 flat angles C4'-P-C4' energy: -41.878 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -51.340 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: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -613.555040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.555040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.155040 (E_RNA) where: Base-Base interactions energy: -343.243 where: short stacking energy: -143.068 Base-Backbone interact. energy: 0.678 local terms energy: -193.589894 where: bonds (distance) C4'-P energy: -45.490 bonds (distance) P-C4' energy: -53.899 flat angles C4'-P-C4' energy: -47.237 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -19.797 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: 9, replica: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -645.382151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.382151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.582151 (E_RNA) where: Base-Base interactions energy: -353.265 where: short stacking energy: -150.474 Base-Backbone interact. energy: 2.453 local terms energy: -202.769846 where: bonds (distance) C4'-P energy: -34.502 bonds (distance) P-C4' energy: -50.244 flat angles C4'-P-C4' energy: -55.399 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -37.238 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: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -562.835522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.835522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.835522 (E_RNA) where: Base-Base interactions energy: -283.997 where: short stacking energy: -119.776 Base-Backbone interact. energy: -0.621 local terms energy: -188.218005 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -39.398 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -28.380 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: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1058.594764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.594764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.994764 (E_RNA) where: Base-Base interactions energy: -673.571 where: short stacking energy: -288.265 Base-Backbone interact. energy: 0.885 local terms energy: -292.308380 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -57.743 flat angles C4'-P-C4' energy: -58.326 flat angles P-C4'-P energy: -46.296 tors. eta vs tors. theta energy: -82.786 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: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1021.305879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.305879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.505879 (E_RNA) where: Base-Base interactions energy: -646.551 where: short stacking energy: -264.277 Base-Backbone interact. energy: -1.101 local terms energy: -281.854382 where: bonds (distance) C4'-P energy: -50.771 bonds (distance) P-C4' energy: -51.183 flat angles C4'-P-C4' energy: -60.666 flat angles P-C4'-P energy: -40.205 tors. eta vs tors. theta energy: -79.028 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: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1014.676472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.676472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.676472 (E_RNA) where: Base-Base interactions energy: -625.981 where: short stacking energy: -282.084 Base-Backbone interact. energy: -0.984 local terms energy: -297.712036 where: bonds (distance) C4'-P energy: -52.477 bonds (distance) P-C4' energy: -41.945 flat angles C4'-P-C4' energy: -65.733 flat angles P-C4'-P energy: -42.701 tors. eta vs tors. theta energy: -94.857 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: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -872.552009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.552009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.952009 (E_RNA) where: Base-Base interactions energy: -520.943 where: short stacking energy: -240.335 Base-Backbone interact. energy: 2.632 local terms energy: -260.641326 where: bonds (distance) C4'-P energy: -52.193 bonds (distance) P-C4' energy: -53.040 flat angles C4'-P-C4' energy: -51.427 flat angles P-C4'-P energy: -35.128 tors. eta vs tors. theta energy: -68.853 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: 5, replica: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -867.351436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.351436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.551436 (E_RNA) where: Base-Base interactions energy: -524.601 where: short stacking energy: -237.031 Base-Backbone interact. energy: -0.401 local terms energy: -250.549305 where: bonds (distance) C4'-P energy: -44.656 bonds (distance) P-C4' energy: -56.093 flat angles C4'-P-C4' energy: -57.997 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -58.712 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: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -781.452223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.452223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.852223 (E_RNA) where: Base-Base interactions energy: -440.625 where: short stacking energy: -202.829 Base-Backbone interact. energy: -0.599 local terms energy: -246.628085 where: bonds (distance) C4'-P energy: -53.332 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -56.196 flat angles P-C4'-P energy: -38.090 tors. eta vs tors. theta energy: -55.718 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: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -732.238571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.238571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.838571 (E_RNA) where: Base-Base interactions energy: -421.796 where: short stacking energy: -196.980 Base-Backbone interact. energy: -1.494 local terms energy: -222.548795 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -51.227 flat angles C4'-P-C4' energy: -57.009 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -52.107 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: 84 Temperature: 1.250000 Total energy: -626.928818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.928818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.728818 (E_RNA) where: Base-Base interactions energy: -350.893 where: short stacking energy: -144.418 Base-Backbone interact. energy: 0.245 local terms energy: -197.081756 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -56.889 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -17.358 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: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -630.740123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.740123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.740123 (E_RNA) where: Base-Base interactions energy: -347.714 where: short stacking energy: -142.803 Base-Backbone interact. energy: 2.448 local terms energy: -195.473319 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -47.483 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -35.751 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: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -577.395316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.395316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.595316 (E_RNA) where: Base-Base interactions energy: -291.207 where: short stacking energy: -116.703 Base-Backbone interact. energy: -0.094 local terms energy: -194.293835 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -52.631 flat angles C4'-P-C4' energy: -50.574 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -14.500 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: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1066.387502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.387502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.587502 (E_RNA) where: Base-Base interactions energy: -677.684 where: short stacking energy: -291.825 Base-Backbone interact. energy: -0.376 local terms energy: -296.527283 where: bonds (distance) C4'-P energy: -53.651 bonds (distance) P-C4' energy: -60.170 flat angles C4'-P-C4' energy: -63.737 flat angles P-C4'-P energy: -37.338 tors. eta vs tors. theta energy: -81.631 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: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1042.697767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.697767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.897767 (E_RNA) where: Base-Base interactions energy: -667.085 where: short stacking energy: -280.683 Base-Backbone interact. energy: -0.765 local terms energy: -283.047409 where: bonds (distance) C4'-P energy: -50.182 bonds (distance) P-C4' energy: -51.141 flat angles C4'-P-C4' energy: -58.050 flat angles P-C4'-P energy: -40.701 tors. eta vs tors. theta energy: -82.973 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: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1025.646327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.646327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.846327 (E_RNA) where: Base-Base interactions energy: -632.211 where: short stacking energy: -297.870 Base-Backbone interact. energy: -1.658 local terms energy: -299.977310 where: bonds (distance) C4'-P energy: -48.558 bonds (distance) P-C4' energy: -60.527 flat angles C4'-P-C4' energy: -61.525 flat angles P-C4'-P energy: -39.564 tors. eta vs tors. theta energy: -89.803 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: 4, replica: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -872.848189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.848189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.248189 (E_RNA) where: Base-Base interactions energy: -519.138 where: short stacking energy: -236.216 Base-Backbone interact. energy: 0.864 local terms energy: -260.974162 where: bonds (distance) C4'-P energy: -53.709 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -56.826 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -70.162 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: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -817.924229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.924229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.124229 (E_RNA) where: Base-Base interactions energy: -480.519 where: short stacking energy: -215.290 Base-Backbone interact. energy: -1.094 local terms energy: -244.511651 where: bonds (distance) C4'-P energy: -55.074 bonds (distance) P-C4' energy: -52.076 flat angles C4'-P-C4' energy: -53.631 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -53.210 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: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -777.556129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.556129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.956129 (E_RNA) where: Base-Base interactions energy: -440.574 where: short stacking energy: -203.659 Base-Backbone interact. energy: -1.313 local terms energy: -242.069590 where: bonds (distance) C4'-P energy: -41.584 bonds (distance) P-C4' energy: -52.927 flat angles C4'-P-C4' energy: -53.062 flat angles P-C4'-P energy: -37.907 tors. eta vs tors. theta energy: -56.591 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: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -722.924875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.924875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.124875 (E_RNA) where: Base-Base interactions energy: -414.534 where: short stacking energy: -189.498 Base-Backbone interact. energy: 0.569 local terms energy: -217.159719 where: bonds (distance) C4'-P energy: -56.280 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -50.121 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -42.343 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: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -681.513036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.513036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.713036 (E_RNA) where: Base-Base interactions energy: -387.752 where: short stacking energy: -175.321 Base-Backbone interact. energy: 0.284 local terms energy: -211.245322 where: bonds (distance) C4'-P energy: -49.943 bonds (distance) P-C4' energy: -49.451 flat angles C4'-P-C4' energy: -45.637 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -37.602 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: 85 Temperature: 1.300000 Total energy: -619.324207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.324207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.724207 (E_RNA) where: Base-Base interactions energy: -314.615 where: short stacking energy: -134.594 Base-Backbone interact. energy: -1.517 local terms energy: -209.592312 where: bonds (distance) C4'-P energy: -47.492 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -52.875 flat angles P-C4'-P energy: -31.356 tors. eta vs tors. theta energy: -31.840 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: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -583.472100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.472100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.472100 (E_RNA) where: Base-Base interactions energy: -311.821 where: short stacking energy: -147.519 Base-Backbone interact. energy: 0.847 local terms energy: -182.498410 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -46.593 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -26.021 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: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1070.355970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.355970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.555970 (E_RNA) where: Base-Base interactions energy: -678.903 where: short stacking energy: -282.770 Base-Backbone interact. energy: -0.390 local terms energy: -299.263043 where: bonds (distance) C4'-P energy: -50.008 bonds (distance) P-C4' energy: -54.018 flat angles C4'-P-C4' energy: -60.641 flat angles P-C4'-P energy: -50.719 tors. eta vs tors. theta energy: -83.876 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: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1043.732345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.732345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.732345 (E_RNA) where: Base-Base interactions energy: -656.414 where: short stacking energy: -280.145 Base-Backbone interact. energy: -0.282 local terms energy: -297.037246 where: bonds (distance) C4'-P energy: -56.030 bonds (distance) P-C4' energy: -52.774 flat angles C4'-P-C4' energy: -62.826 flat angles P-C4'-P energy: -39.147 tors. eta vs tors. theta energy: -86.260 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: 86 Temperature: 1.000000 Total energy: -1006.423326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.423326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.623326 (E_RNA) where: Base-Base interactions energy: -617.425 where: short stacking energy: -274.645 Base-Backbone interact. energy: 1.883 local terms energy: -299.081709 where: bonds (distance) C4'-P energy: -55.267 bonds (distance) P-C4' energy: -61.725 flat angles C4'-P-C4' energy: -56.413 flat angles P-C4'-P energy: -35.870 tors. eta vs tors. theta energy: -89.806 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: 4, replica: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -902.624141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.624141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.824141 (E_RNA) where: Base-Base interactions energy: -532.803 where: short stacking energy: -242.088 Base-Backbone interact. energy: 2.416 local terms energy: -280.436968 where: bonds (distance) C4'-P energy: -55.881 bonds (distance) P-C4' energy: -56.075 flat angles C4'-P-C4' energy: -59.854 flat angles P-C4'-P energy: -39.623 tors. eta vs tors. theta energy: -69.004 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: 5, replica: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -835.579081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.579081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.379081 (E_RNA) where: Base-Base interactions energy: -493.812 where: short stacking energy: -199.890 Base-Backbone interact. energy: -0.107 local terms energy: -253.460590 where: bonds (distance) C4'-P energy: -59.070 bonds (distance) P-C4' energy: -51.686 flat angles C4'-P-C4' energy: -57.705 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -54.693 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: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -793.072118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.072118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.072118 (E_RNA) where: Base-Base interactions energy: -464.194 where: short stacking energy: -200.188 Base-Backbone interact. energy: -1.773 local terms energy: -237.104808 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -52.906 flat angles P-C4'-P energy: -34.567 tors. eta vs tors. theta energy: -57.479 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: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -699.131180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.131180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.531180 (E_RNA) where: Base-Base interactions energy: -415.953 where: short stacking energy: -182.649 Base-Backbone interact. energy: -1.372 local terms energy: -197.206459 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -48.852 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -34.713 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: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -682.039415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.039415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.239415 (E_RNA) where: Base-Base interactions energy: -389.437 where: short stacking energy: -166.870 Base-Backbone interact. energy: 7.450 local terms energy: -208.252556 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -48.632 flat angles C4'-P-C4' energy: -56.633 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -32.881 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: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -625.401277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.401277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.201277 (E_RNA) where: Base-Base interactions energy: -354.860 where: short stacking energy: -152.110 Base-Backbone interact. energy: 3.920 local terms energy: -186.262120 where: bonds (distance) C4'-P energy: -44.187 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -50.051 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -23.037 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: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -565.138855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.138855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.138855 (E_RNA) where: Base-Base interactions energy: -285.914 where: short stacking energy: -136.623 Base-Backbone interact. energy: -1.787 local terms energy: -187.438227 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -51.210 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -29.655 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: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1046.588166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.588166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.988166 (E_RNA) where: Base-Base interactions energy: -670.677 where: short stacking energy: -263.322 Base-Backbone interact. energy: -1.257 local terms energy: -281.054197 where: bonds (distance) C4'-P energy: -48.935 bonds (distance) P-C4' energy: -57.050 flat angles C4'-P-C4' energy: -60.431 flat angles P-C4'-P energy: -42.734 tors. eta vs tors. theta energy: -71.904 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: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1048.111328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.111328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.311328 (E_RNA) where: Base-Base interactions energy: -652.350 where: short stacking energy: -271.536 Base-Backbone interact. energy: -1.735 local terms energy: -302.227062 where: bonds (distance) C4'-P energy: -56.364 bonds (distance) P-C4' energy: -60.468 flat angles C4'-P-C4' energy: -63.078 flat angles P-C4'-P energy: -41.791 tors. eta vs tors. theta energy: -80.527 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: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1022.149497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.149497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.549497 (E_RNA) where: Base-Base interactions energy: -640.202 where: short stacking energy: -277.231 Base-Backbone interact. energy: -0.105 local terms energy: -288.242645 where: bonds (distance) C4'-P energy: -47.771 bonds (distance) P-C4' energy: -48.393 flat angles C4'-P-C4' energy: -62.928 flat angles P-C4'-P energy: -41.431 tors. eta vs tors. theta energy: -87.720 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: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -909.649490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.649490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.049490 (E_RNA) where: Base-Base interactions energy: -558.870 where: short stacking energy: -255.331 Base-Backbone interact. energy: -2.104 local terms energy: -255.075357 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -51.843 flat angles C4'-P-C4' energy: -52.433 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -75.576 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: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -861.800245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.800245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.200245 (E_RNA) where: Base-Base interactions energy: -535.991 where: short stacking energy: -233.702 Base-Backbone interact. energy: -1.172 local terms energy: -231.037141 where: bonds (distance) C4'-P energy: -39.674 bonds (distance) P-C4' energy: -51.003 flat angles C4'-P-C4' energy: -50.211 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -58.371 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: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -760.198390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.198390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.598390 (E_RNA) where: Base-Base interactions energy: -442.100 where: short stacking energy: -186.686 Base-Backbone interact. energy: 0.146 local terms energy: -224.644211 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -52.581 flat angles C4'-P-C4' energy: -50.519 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -55.710 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: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -665.737572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.737572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.537572 (E_RNA) where: Base-Base interactions energy: -368.060 where: short stacking energy: -163.380 Base-Backbone interact. energy: 3.275 local terms energy: -221.752410 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -52.151 flat angles C4'-P-C4' energy: -55.939 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -35.110 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: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -730.966187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.966187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.166187 (E_RNA) where: Base-Base interactions energy: -429.498 where: short stacking energy: -191.373 Base-Backbone interact. energy: 0.519 local terms energy: -210.187182 where: bonds (distance) C4'-P energy: -50.323 bonds (distance) P-C4' energy: -43.850 flat angles C4'-P-C4' energy: -46.752 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -48.583 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: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -660.060215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.060215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.460215 (E_RNA) where: Base-Base interactions energy: -360.439 where: short stacking energy: -149.619 Base-Backbone interact. energy: -1.715 local terms energy: -204.306432 where: bonds (distance) C4'-P energy: -44.912 bonds (distance) P-C4' energy: -46.680 flat angles C4'-P-C4' energy: -52.137 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -35.017 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: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -588.451219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.451219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.851219 (E_RNA) where: Base-Base interactions energy: -305.289 where: short stacking energy: -130.923 Base-Backbone interact. energy: -0.100 local terms energy: -189.462700 where: bonds (distance) C4'-P energy: -48.706 bonds (distance) P-C4' energy: -50.797 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -22.244 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: 88 Temperature: 0.900000 Total energy: -1057.772487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.772487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.172487 (E_RNA) where: Base-Base interactions energy: -658.795 where: short stacking energy: -276.587 Base-Backbone interact. energy: 0.774 local terms energy: -306.150882 where: bonds (distance) C4'-P energy: -59.883 bonds (distance) P-C4' energy: -55.504 flat angles C4'-P-C4' energy: -62.579 flat angles P-C4'-P energy: -47.373 tors. eta vs tors. theta energy: -80.812 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: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1037.475954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.475954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.875954 (E_RNA) where: Base-Base interactions energy: -661.501 where: short stacking energy: -273.968 Base-Backbone interact. energy: -0.198 local terms energy: -282.176967 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -62.268 flat angles C4'-P-C4' energy: -61.936 flat angles P-C4'-P energy: -35.855 tors. eta vs tors. theta energy: -83.588 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: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1000.278209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.278209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.478209 (E_RNA) where: Base-Base interactions energy: -623.349 where: short stacking energy: -280.804 Base-Backbone interact. energy: 0.600 local terms energy: -285.729684 where: bonds (distance) C4'-P energy: -43.876 bonds (distance) P-C4' energy: -52.908 flat angles C4'-P-C4' energy: -59.534 flat angles P-C4'-P energy: -42.416 tors. eta vs tors. theta energy: -86.995 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: 4, replica: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -930.109483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.109483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.909483 (E_RNA) where: Base-Base interactions energy: -586.050 where: short stacking energy: -259.266 Base-Backbone interact. energy: -0.944 local terms energy: -254.916182 where: bonds (distance) C4'-P energy: -51.597 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -50.384 flat angles P-C4'-P energy: -41.279 tors. eta vs tors. theta energy: -68.838 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: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -818.515416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.515416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.715416 (E_RNA) where: Base-Base interactions energy: -505.187 where: short stacking energy: -211.353 Base-Backbone interact. energy: -0.322 local terms energy: -221.206137 where: bonds (distance) C4'-P energy: -44.781 bonds (distance) P-C4' energy: -42.033 flat angles C4'-P-C4' energy: -54.585 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -53.327 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: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -805.404771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.404771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.204771 (E_RNA) where: Base-Base interactions energy: -486.173 where: short stacking energy: -207.212 Base-Backbone interact. energy: -1.242 local terms energy: -229.790162 where: bonds (distance) C4'-P energy: -51.081 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -52.131 flat angles P-C4'-P energy: -32.847 tors. eta vs tors. theta energy: -54.844 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: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -773.045376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.045376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.045376 (E_RNA) where: Base-Base interactions energy: -467.305 where: short stacking energy: -211.876 Base-Backbone interact. energy: -0.430 local terms energy: -215.310664 where: bonds (distance) C4'-P energy: -45.680 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -43.012 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -59.473 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: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -644.729235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.729235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.529235 (E_RNA) where: Base-Base interactions energy: -396.117 where: short stacking energy: -162.001 Base-Backbone interact. energy: 2.502 local terms energy: -171.914273 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -34.637 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: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -601.790790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.790790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.990790 (E_RNA) where: Base-Base interactions energy: -315.758 where: short stacking energy: -131.927 Base-Backbone interact. energy: -1.786 local terms energy: -192.447055 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -54.542 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -24.010 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: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -578.308758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.308758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.508758 (E_RNA) where: Base-Base interactions energy: -320.958 where: short stacking energy: -135.999 Base-Backbone interact. energy: -1.296 local terms energy: -173.255351 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -51.861 flat angles C4'-P-C4' energy: -45.734 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -18.641 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: 89 Temperature: 0.900000 Total energy: -1083.714693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.714693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.114693 (E_RNA) where: Base-Base interactions energy: -685.366 where: short stacking energy: -299.362 Base-Backbone interact. energy: -1.352 local terms energy: -303.396785 where: bonds (distance) C4'-P energy: -59.253 bonds (distance) P-C4' energy: -58.281 flat angles C4'-P-C4' energy: -58.209 flat angles P-C4'-P energy: -42.597 tors. eta vs tors. theta energy: -85.057 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: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1045.361840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.361840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.761840 (E_RNA) where: Base-Base interactions energy: -652.817 where: short stacking energy: -266.652 Base-Backbone interact. energy: -2.007 local terms energy: -296.938604 where: bonds (distance) C4'-P energy: -57.284 bonds (distance) P-C4' energy: -49.607 flat angles C4'-P-C4' energy: -64.015 flat angles P-C4'-P energy: -44.058 tors. eta vs tors. theta energy: -81.974 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: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1014.639379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.639379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.839379 (E_RNA) where: Base-Base interactions energy: -608.476 where: short stacking energy: -293.142 Base-Backbone interact. energy: 0.108 local terms energy: -314.471085 where: bonds (distance) C4'-P energy: -59.001 bonds (distance) P-C4' energy: -59.028 flat angles C4'-P-C4' energy: -57.206 flat angles P-C4'-P energy: -42.403 tors. eta vs tors. theta energy: -96.833 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: 4, replica: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -927.334082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.334082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.334082 (E_RNA) where: Base-Base interactions energy: -563.433 where: short stacking energy: -240.882 Base-Backbone interact. energy: -0.915 local terms energy: -272.986099 where: bonds (distance) C4'-P energy: -56.207 bonds (distance) P-C4' energy: -56.147 flat angles C4'-P-C4' energy: -59.867 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -66.242 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: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -830.849408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.849408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.249408 (E_RNA) where: Base-Base interactions energy: -488.966 where: short stacking energy: -204.215 Base-Backbone interact. energy: -1.628 local terms energy: -246.655299 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -52.541 flat angles C4'-P-C4' energy: -58.849 flat angles P-C4'-P energy: -38.727 tors. eta vs tors. theta energy: -51.414 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: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -807.485448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.485448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.285448 (E_RNA) where: Base-Base interactions energy: -476.538 where: short stacking energy: -207.951 Base-Backbone interact. energy: -0.324 local terms energy: -242.423023 where: bonds (distance) C4'-P energy: -40.731 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -54.866 flat angles P-C4'-P energy: -35.707 tors. eta vs tors. theta energy: -61.890 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: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -794.198323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.198323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.398323 (E_RNA) where: Base-Base interactions energy: -462.968 where: short stacking energy: -196.889 Base-Backbone interact. energy: -0.736 local terms energy: -238.694058 where: bonds (distance) C4'-P energy: -51.470 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -55.017 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -57.679 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: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -666.706478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.706478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.106478 (E_RNA) where: Base-Base interactions energy: -350.754 where: short stacking energy: -168.460 Base-Backbone interact. energy: 0.003 local terms energy: -222.355101 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -56.525 flat angles C4'-P-C4' energy: -49.213 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -46.495 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: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -586.404426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.404426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.604426 (E_RNA) where: Base-Base interactions energy: -331.090 where: short stacking energy: -135.240 Base-Backbone interact. energy: 0.502 local terms energy: -173.016211 where: bonds (distance) C4'-P energy: -47.334 bonds (distance) P-C4' energy: -40.772 flat angles C4'-P-C4' energy: -55.630 flat angles P-C4'-P energy: -4.498 tors. eta vs tors. theta energy: -24.782 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: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -574.170767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.170767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.570767 (E_RNA) where: Base-Base interactions energy: -289.599 where: short stacking energy: -140.905 Base-Backbone interact. energy: -0.718 local terms energy: -190.253157 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -50.315 flat angles C4'-P-C4' energy: -39.786 flat angles P-C4'-P energy: -38.559 tors. eta vs tors. theta energy: -22.408 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: 90 Temperature: 0.900000 Total energy: -1057.324254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.324254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.724254 (E_RNA) where: Base-Base interactions energy: -679.780 where: short stacking energy: -280.022 Base-Backbone interact. energy: -1.210 local terms energy: -282.734116 where: bonds (distance) C4'-P energy: -54.500 bonds (distance) P-C4' energy: -59.464 flat angles C4'-P-C4' energy: -60.333 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -78.098 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: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1042.100052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.100052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.300052 (E_RNA) where: Base-Base interactions energy: -644.195 where: short stacking energy: -276.880 Base-Backbone interact. energy: -0.505 local terms energy: -305.599369 where: bonds (distance) C4'-P energy: -56.523 bonds (distance) P-C4' energy: -62.702 flat angles C4'-P-C4' energy: -59.663 flat angles P-C4'-P energy: -42.880 tors. eta vs tors. theta energy: -83.831 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: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1005.497470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.497470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.897470 (E_RNA) where: Base-Base interactions energy: -609.466 where: short stacking energy: -288.011 Base-Backbone interact. energy: -0.318 local terms energy: -302.113339 where: bonds (distance) C4'-P energy: -50.712 bonds (distance) P-C4' energy: -58.524 flat angles C4'-P-C4' energy: -60.510 flat angles P-C4'-P energy: -43.781 tors. eta vs tors. theta energy: -88.587 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: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -934.008113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.008113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.408113 (E_RNA) where: Base-Base interactions energy: -572.755 where: short stacking energy: -243.479 Base-Backbone interact. energy: -0.925 local terms energy: -266.728243 where: bonds (distance) C4'-P energy: -51.761 bonds (distance) P-C4' energy: -55.853 flat angles C4'-P-C4' energy: -57.468 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -68.820 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: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -822.609312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.609312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.809312 (E_RNA) where: Base-Base interactions energy: -491.258 where: short stacking energy: -223.717 Base-Backbone interact. energy: -0.931 local terms energy: -238.620279 where: bonds (distance) C4'-P energy: -47.120 bonds (distance) P-C4' energy: -46.883 flat angles C4'-P-C4' energy: -49.719 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -61.053 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: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -781.397344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.397344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.597344 (E_RNA) where: Base-Base interactions energy: -459.468 where: short stacking energy: -220.588 Base-Backbone interact. energy: 1.906 local terms energy: -232.035603 where: bonds (distance) C4'-P energy: -42.950 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -36.014 tors. eta vs tors. theta energy: -58.465 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: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -757.762935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.762935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.962935 (E_RNA) where: Base-Base interactions energy: -446.470 where: short stacking energy: -187.239 Base-Backbone interact. energy: -0.248 local terms energy: -219.245674 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -41.205 flat angles C4'-P-C4' energy: -53.641 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -53.710 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: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -618.045467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.045467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.045467 (E_RNA) where: Base-Base interactions energy: -327.087 where: short stacking energy: -142.373 Base-Backbone interact. energy: -0.598 local terms energy: -200.359696 where: bonds (distance) C4'-P energy: -50.193 bonds (distance) P-C4' energy: -51.579 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -33.086 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: 90 Temperature: 1.300000 Total energy: -583.839062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.839062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.039062 (E_RNA) where: Base-Base interactions energy: -331.866 where: short stacking energy: -113.041 Base-Backbone interact. energy: 0.687 local terms energy: -169.859907 where: bonds (distance) C4'-P energy: -46.658 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -21.849 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: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -586.649632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.649632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.649632 (E_RNA) where: Base-Base interactions energy: -340.740 where: short stacking energy: -150.167 Base-Backbone interact. energy: 1.023 local terms energy: -156.933026 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -23.422 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: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1058.237443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.237443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.437443 (E_RNA) where: Base-Base interactions energy: -669.862 where: short stacking energy: -271.179 Base-Backbone interact. energy: 1.153 local terms energy: -297.728069 where: bonds (distance) C4'-P energy: -55.104 bonds (distance) P-C4' energy: -55.343 flat angles C4'-P-C4' energy: -63.502 flat angles P-C4'-P energy: -42.535 tors. eta vs tors. theta energy: -81.244 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: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1032.283589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.283589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.683589 (E_RNA) where: Base-Base interactions energy: -651.262 where: short stacking energy: -270.607 Base-Backbone interact. energy: 0.908 local terms energy: -288.329112 where: bonds (distance) C4'-P energy: -53.109 bonds (distance) P-C4' energy: -60.822 flat angles C4'-P-C4' energy: -56.785 flat angles P-C4'-P energy: -40.531 tors. eta vs tors. theta energy: -77.082 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: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -993.219899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.219899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.619899 (E_RNA) where: Base-Base interactions energy: -605.559 where: short stacking energy: -279.602 Base-Backbone interact. energy: 0.955 local terms energy: -295.015036 where: bonds (distance) C4'-P energy: -54.123 bonds (distance) P-C4' energy: -51.144 flat angles C4'-P-C4' energy: -60.533 flat angles P-C4'-P energy: -36.746 tors. eta vs tors. theta energy: -92.470 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: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -909.018162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.018162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.818162 (E_RNA) where: Base-Base interactions energy: -559.479 where: short stacking energy: -241.165 Base-Backbone interact. energy: -0.380 local terms energy: -260.958510 where: bonds (distance) C4'-P energy: -48.544 bonds (distance) P-C4' energy: -51.985 flat angles C4'-P-C4' energy: -62.548 flat angles P-C4'-P energy: -36.755 tors. eta vs tors. theta energy: -61.127 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: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -809.906021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.906021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.706021 (E_RNA) where: Base-Base interactions energy: -477.407 where: short stacking energy: -215.543 Base-Backbone interact. energy: -0.349 local terms energy: -243.949884 where: bonds (distance) C4'-P energy: -55.795 bonds (distance) P-C4' energy: -47.990 flat angles C4'-P-C4' energy: -53.927 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -60.460 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: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -816.671325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.671325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.471325 (E_RNA) where: Base-Base interactions energy: -487.707 where: short stacking energy: -229.316 Base-Backbone interact. energy: -0.019 local terms energy: -240.744540 where: bonds (distance) C4'-P energy: -40.630 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -57.153 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -65.044 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: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -729.625949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.625949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.425949 (E_RNA) where: Base-Base interactions energy: -440.557 where: short stacking energy: -199.111 Base-Backbone interact. energy: -0.225 local terms energy: -200.644599 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -45.095 flat angles C4'-P-C4' energy: -50.658 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -50.053 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: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -619.917169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.917169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.717169 (E_RNA) where: Base-Base interactions energy: -328.278 where: short stacking energy: -149.607 Base-Backbone interact. energy: -2.748 local terms energy: -200.690890 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -49.773 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -38.167 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: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -586.231133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.231133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.431133 (E_RNA) where: Base-Base interactions energy: -326.151 where: short stacking energy: -121.702 Base-Backbone interact. energy: -2.109 local terms energy: -184.170903 where: bonds (distance) C4'-P energy: -53.349 bonds (distance) P-C4' energy: -50.582 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -19.530 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: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -609.356319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.356319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.556319 (E_RNA) where: Base-Base interactions energy: -336.193 where: short stacking energy: -146.674 Base-Backbone interact. energy: -0.931 local terms energy: -180.432148 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -47.586 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -25.922 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: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1051.737669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.737669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.137669 (E_RNA) where: Base-Base interactions energy: -660.741 where: short stacking energy: -274.593 Base-Backbone interact. energy: 2.034 local terms energy: -299.430717 where: bonds (distance) C4'-P energy: -54.711 bonds (distance) P-C4' energy: -59.257 flat angles C4'-P-C4' energy: -58.506 flat angles P-C4'-P energy: -46.052 tors. eta vs tors. theta energy: -80.903 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: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1012.148618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.148618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.548618 (E_RNA) where: Base-Base interactions energy: -632.395 where: short stacking energy: -260.357 Base-Backbone interact. energy: -0.842 local terms energy: -285.311535 where: bonds (distance) C4'-P energy: -42.321 bonds (distance) P-C4' energy: -59.027 flat angles C4'-P-C4' energy: -62.341 flat angles P-C4'-P energy: -39.799 tors. eta vs tors. theta energy: -81.823 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: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -985.893992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.893992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.293992 (E_RNA) where: Base-Base interactions energy: -592.159 where: short stacking energy: -276.660 Base-Backbone interact. energy: -0.158 local terms energy: -299.977360 where: bonds (distance) C4'-P energy: -56.020 bonds (distance) P-C4' energy: -53.487 flat angles C4'-P-C4' energy: -53.828 flat angles P-C4'-P energy: -47.055 tors. eta vs tors. theta energy: -89.588 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: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -895.315931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.315931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.715931 (E_RNA) where: Base-Base interactions energy: -551.743 where: short stacking energy: -238.907 Base-Backbone interact. energy: -0.802 local terms energy: -249.171241 where: bonds (distance) C4'-P energy: -49.311 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -50.241 flat angles P-C4'-P energy: -39.445 tors. eta vs tors. theta energy: -66.895 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: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -810.410451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.410451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.610451 (E_RNA) where: Base-Base interactions energy: -465.729 where: short stacking energy: -206.135 Base-Backbone interact. energy: -0.967 local terms energy: -251.915089 where: bonds (distance) C4'-P energy: -50.015 bonds (distance) P-C4' energy: -53.399 flat angles C4'-P-C4' energy: -48.371 flat angles P-C4'-P energy: -36.395 tors. eta vs tors. theta energy: -63.735 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: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -836.033030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.033030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.033030 (E_RNA) where: Base-Base interactions energy: -507.616 where: short stacking energy: -215.305 Base-Backbone interact. energy: -0.628 local terms energy: -237.789042 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -39.719 flat angles C4'-P-C4' energy: -54.643 flat angles P-C4'-P energy: -39.666 tors. eta vs tors. theta energy: -61.194 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: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -786.722049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.722049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.122049 (E_RNA) where: Base-Base interactions energy: -461.479 where: short stacking energy: -199.661 Base-Backbone interact. energy: -0.510 local terms energy: -231.132477 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -45.501 flat angles C4'-P-C4' energy: -51.350 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -56.005 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: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -606.123583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.123583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.123583 (E_RNA) where: Base-Base interactions energy: -305.267 where: short stacking energy: -145.783 Base-Backbone interact. energy: -0.050 local terms energy: -210.806657 where: bonds (distance) C4'-P energy: -41.419 bonds (distance) P-C4' energy: -51.006 flat angles C4'-P-C4' energy: -52.843 flat angles P-C4'-P energy: -39.538 tors. eta vs tors. theta energy: -26.001 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: 92 Temperature: 1.300000 Total energy: -651.915931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.915931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.315931 (E_RNA) where: Base-Base interactions energy: -371.837 where: short stacking energy: -164.483 Base-Backbone interact. energy: -1.582 local terms energy: -184.896466 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -38.506 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -34.680 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: 92 Temperature: 1.350000 Total energy: -600.352022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.352022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.952022 (E_RNA) where: Base-Base interactions energy: -344.531 where: short stacking energy: -157.106 Base-Backbone interact. energy: 3.473 local terms energy: -181.894183 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -48.709 flat angles C4'-P-C4' energy: -46.761 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -25.756 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: 93 Temperature: 0.900000 Total energy: -1059.409374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.409374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.809374 (E_RNA) where: Base-Base interactions energy: -672.364 where: short stacking energy: -292.814 Base-Backbone interact. energy: 0.447 local terms energy: -293.891973 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -56.396 flat angles C4'-P-C4' energy: -63.443 flat angles P-C4'-P energy: -42.048 tors. eta vs tors. theta energy: -87.727 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: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1014.306298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.306298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.506298 (E_RNA) where: Base-Base interactions energy: -635.506 where: short stacking energy: -273.359 Base-Backbone interact. energy: -0.872 local terms energy: -286.128212 where: bonds (distance) C4'-P energy: -45.959 bonds (distance) P-C4' energy: -56.714 flat angles C4'-P-C4' energy: -58.678 flat angles P-C4'-P energy: -44.459 tors. eta vs tors. theta energy: -80.319 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: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -974.773507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.773507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.173507 (E_RNA) where: Base-Base interactions energy: -600.351 where: short stacking energy: -288.518 Base-Backbone interact. energy: -0.559 local terms energy: -280.263629 where: bonds (distance) C4'-P energy: -49.465 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -61.046 flat angles P-C4'-P energy: -37.268 tors. eta vs tors. theta energy: -86.904 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: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -909.005169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.005169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.005169 (E_RNA) where: Base-Base interactions energy: -551.459 where: short stacking energy: -232.158 Base-Backbone interact. energy: -0.314 local terms energy: -267.232396 where: bonds (distance) C4'-P energy: -50.046 bonds (distance) P-C4' energy: -50.121 flat angles C4'-P-C4' energy: -55.151 flat angles P-C4'-P energy: -42.982 tors. eta vs tors. theta energy: -68.932 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: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -839.309045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.309045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.509045 (E_RNA) where: Base-Base interactions energy: -488.769 where: short stacking energy: -206.879 Base-Backbone interact. energy: -0.091 local terms energy: -258.649660 where: bonds (distance) C4'-P energy: -52.779 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -59.099 flat angles P-C4'-P energy: -36.177 tors. eta vs tors. theta energy: -65.994 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: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -827.684816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.684816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.084816 (E_RNA) where: Base-Base interactions energy: -478.143 where: short stacking energy: -207.756 Base-Backbone interact. energy: -0.025 local terms energy: -264.916930 where: bonds (distance) C4'-P energy: -49.185 bonds (distance) P-C4' energy: -56.297 flat angles C4'-P-C4' energy: -56.142 flat angles P-C4'-P energy: -39.805 tors. eta vs tors. theta energy: -63.488 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: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -774.586454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.586454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.786454 (E_RNA) where: Base-Base interactions energy: -446.486 where: short stacking energy: -186.374 Base-Backbone interact. energy: -2.209 local terms energy: -234.091399 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -54.543 flat angles C4'-P-C4' energy: -56.176 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -51.452 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: 8, replica: 5 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -676.049391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.049391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.449391 (E_RNA) where: Base-Base interactions energy: -396.079 where: short stacking energy: -181.318 Base-Backbone interact. energy: -2.235 local terms energy: -184.136189 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -49.430 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -43.110 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: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -589.554665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.554665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.954665 (E_RNA) where: Base-Base interactions energy: -311.154 where: short stacking energy: -142.032 Base-Backbone interact. energy: -0.028 local terms energy: -184.772810 where: bonds (distance) C4'-P energy: -44.807 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -45.527 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -24.807 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: 93 Temperature: 1.350000 Total energy: -577.819984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.819984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.819984 (E_RNA) where: Base-Base interactions energy: -311.184 where: short stacking energy: -131.066 Base-Backbone interact. energy: -1.291 local terms energy: -175.345064 where: bonds (distance) C4'-P energy: -34.576 bonds (distance) P-C4' energy: -38.717 flat angles C4'-P-C4' energy: -49.554 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -20.791 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: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1049.249570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.249570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.449570 (E_RNA) where: Base-Base interactions energy: -658.144 where: short stacking energy: -293.702 Base-Backbone interact. energy: -1.316 local terms energy: -297.989242 where: bonds (distance) C4'-P energy: -61.207 bonds (distance) P-C4' energy: -58.174 flat angles C4'-P-C4' energy: -55.637 flat angles P-C4'-P energy: -41.868 tors. eta vs tors. theta energy: -81.104 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: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1030.805879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.805879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.005879 (E_RNA) where: Base-Base interactions energy: -660.374 where: short stacking energy: -282.251 Base-Backbone interact. energy: -0.010 local terms energy: -278.621227 where: bonds (distance) C4'-P energy: -55.700 bonds (distance) P-C4' energy: -45.806 flat angles C4'-P-C4' energy: -58.298 flat angles P-C4'-P energy: -44.038 tors. eta vs tors. theta energy: -74.780 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: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -987.552429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.552429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.952429 (E_RNA) where: Base-Base interactions energy: -607.454 where: short stacking energy: -262.602 Base-Backbone interact. energy: -1.129 local terms energy: -285.369069 where: bonds (distance) C4'-P energy: -52.115 bonds (distance) P-C4' energy: -56.232 flat angles C4'-P-C4' energy: -49.644 flat angles P-C4'-P energy: -43.028 tors. eta vs tors. theta energy: -84.349 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: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -883.582370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.582370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.382370 (E_RNA) where: Base-Base interactions energy: -526.991 where: short stacking energy: -231.894 Base-Backbone interact. energy: 0.354 local terms energy: -268.745970 where: bonds (distance) C4'-P energy: -50.749 bonds (distance) P-C4' energy: -56.845 flat angles C4'-P-C4' energy: -50.617 flat angles P-C4'-P energy: -39.909 tors. eta vs tors. theta energy: -70.626 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: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -855.375733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.375733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.575733 (E_RNA) where: Base-Base interactions energy: -496.285 where: short stacking energy: -221.270 Base-Backbone interact. energy: -1.040 local terms energy: -266.250236 where: bonds (distance) C4'-P energy: -56.979 bonds (distance) P-C4' energy: -54.618 flat angles C4'-P-C4' energy: -55.494 flat angles P-C4'-P energy: -37.589 tors. eta vs tors. theta energy: -61.570 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: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -806.872544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.872544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.872544 (E_RNA) where: Base-Base interactions energy: -455.731 where: short stacking energy: -223.908 Base-Backbone interact. energy: 0.229 local terms energy: -261.370939 where: bonds (distance) C4'-P energy: -47.382 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -61.847 flat angles P-C4'-P energy: -43.085 tors. eta vs tors. theta energy: -61.346 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: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -779.660380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.660380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.660380 (E_RNA) where: Base-Base interactions energy: -479.727 where: short stacking energy: -193.336 Base-Backbone interact. energy: -0.687 local terms energy: -209.246742 where: bonds (distance) C4'-P energy: -34.407 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -55.411 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -52.021 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: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -675.275188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.275188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.475188 (E_RNA) where: Base-Base interactions energy: -379.967 where: short stacking energy: -184.309 Base-Backbone interact. energy: 0.409 local terms energy: -203.916777 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -35.069 flat angles C4'-P-C4' energy: -56.071 flat angles P-C4'-P energy: -35.037 tors. eta vs tors. theta energy: -45.317 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: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -579.380412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.380412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.380412 (E_RNA) where: Base-Base interactions energy: -312.352 where: short stacking energy: -124.525 Base-Backbone interact. energy: 0.065 local terms energy: -177.092927 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -36.334 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -34.457 tors. eta vs tors. theta energy: -15.304 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: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -597.138508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.138508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.138508 (E_RNA) where: Base-Base interactions energy: -311.590 where: short stacking energy: -138.509 Base-Backbone interact. energy: -1.499 local terms energy: -194.049829 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -48.985 flat angles C4'-P-C4' energy: -51.374 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -28.393 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: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1065.051647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.051647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.451647 (E_RNA) where: Base-Base interactions energy: -681.065 where: short stacking energy: -287.082 Base-Backbone interact. energy: 0.053 local terms energy: -290.439460 where: bonds (distance) C4'-P energy: -48.973 bonds (distance) P-C4' energy: -51.921 flat angles C4'-P-C4' energy: -63.889 flat angles P-C4'-P energy: -41.361 tors. eta vs tors. theta energy: -84.296 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: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1012.576926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.576926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.776926 (E_RNA) where: Base-Base interactions energy: -641.196 where: short stacking energy: -265.009 Base-Backbone interact. energy: -0.282 local terms energy: -279.298718 where: bonds (distance) C4'-P energy: -50.001 bonds (distance) P-C4' energy: -58.546 flat angles C4'-P-C4' energy: -62.503 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -71.938 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: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1004.208475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.208475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.008475 (E_RNA) where: Base-Base interactions energy: -621.151 where: short stacking energy: -295.282 Base-Backbone interact. energy: 1.134 local terms energy: -295.990821 where: bonds (distance) C4'-P energy: -57.879 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -62.960 flat angles P-C4'-P energy: -43.903 tors. eta vs tors. theta energy: -92.218 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: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -873.516705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.516705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.916705 (E_RNA) where: Base-Base interactions energy: -530.609 where: short stacking energy: -243.018 Base-Backbone interact. energy: -0.573 local terms energy: -248.735197 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -39.525 flat angles C4'-P-C4' energy: -61.460 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -72.159 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: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -857.794039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.794039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.794039 (E_RNA) where: Base-Base interactions energy: -504.157 where: short stacking energy: -212.548 Base-Backbone interact. energy: -1.175 local terms energy: -262.462754 where: bonds (distance) C4'-P energy: -49.459 bonds (distance) P-C4' energy: -55.931 flat angles C4'-P-C4' energy: -58.002 flat angles P-C4'-P energy: -37.789 tors. eta vs tors. theta energy: -61.282 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: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -785.093224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.093224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.093224 (E_RNA) where: Base-Base interactions energy: -458.209 where: short stacking energy: -200.360 Base-Backbone interact. energy: -2.039 local terms energy: -234.845931 where: bonds (distance) C4'-P energy: -35.697 bonds (distance) P-C4' energy: -47.991 flat angles C4'-P-C4' energy: -52.994 flat angles P-C4'-P energy: -39.116 tors. eta vs tors. theta energy: -59.048 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: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -771.311799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.311799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.111799 (E_RNA) where: Base-Base interactions energy: -454.064 where: short stacking energy: -197.904 Base-Backbone interact. energy: -1.214 local terms energy: -227.833299 where: bonds (distance) C4'-P energy: -47.617 bonds (distance) P-C4' energy: -54.473 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -51.553 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: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -667.398859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.398859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.598859 (E_RNA) where: Base-Base interactions energy: -374.786 where: short stacking energy: -162.625 Base-Backbone interact. energy: -0.488 local terms energy: -200.325123 where: bonds (distance) C4'-P energy: -47.091 bonds (distance) P-C4' energy: -37.443 flat angles C4'-P-C4' energy: -49.707 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -35.496 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: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -552.842552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.842552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.642552 (E_RNA) where: Base-Base interactions energy: -279.816 where: short stacking energy: -118.338 Base-Backbone interact. energy: -0.927 local terms energy: -201.900164 where: bonds (distance) C4'-P energy: -46.518 bonds (distance) P-C4' energy: -55.644 flat angles C4'-P-C4' energy: -50.310 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -21.801 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: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -565.262989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.262989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.462989 (E_RNA) where: Base-Base interactions energy: -290.982 where: short stacking energy: -145.768 Base-Backbone interact. energy: -0.562 local terms energy: -181.918797 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -48.367 flat angles C4'-P-C4' energy: -42.695 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -37.806 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: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1058.536288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.536288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.936288 (E_RNA) where: Base-Base interactions energy: -678.580 where: short stacking energy: -279.083 Base-Backbone interact. energy: 0.538 local terms energy: -286.894126 where: bonds (distance) C4'-P energy: -57.980 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -58.647 flat angles P-C4'-P energy: -44.087 tors. eta vs tors. theta energy: -80.243 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: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1028.627186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.627186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.027186 (E_RNA) where: Base-Base interactions energy: -645.748 where: short stacking energy: -262.500 Base-Backbone interact. energy: -1.301 local terms energy: -287.977535 where: bonds (distance) C4'-P energy: -50.855 bonds (distance) P-C4' energy: -55.858 flat angles C4'-P-C4' energy: -66.591 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -80.169 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: 3, replica: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -997.935127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.935127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.335127 (E_RNA) where: Base-Base interactions energy: -631.891 where: short stacking energy: -282.733 Base-Backbone interact. energy: -0.816 local terms energy: -271.627690 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -62.224 flat angles P-C4'-P energy: -37.847 tors. eta vs tors. theta energy: -83.057 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: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -883.021865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.021865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.421865 (E_RNA) where: Base-Base interactions energy: -524.383 where: short stacking energy: -253.667 Base-Backbone interact. energy: -1.081 local terms energy: -263.957730 where: bonds (distance) C4'-P energy: -46.806 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -53.156 flat angles P-C4'-P energy: -37.486 tors. eta vs tors. theta energy: -76.646 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: 5, replica: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -881.447723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.447723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.647723 (E_RNA) where: Base-Base interactions energy: -535.322 where: short stacking energy: -232.309 Base-Backbone interact. energy: -0.685 local terms energy: -253.640805 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -49.375 flat angles C4'-P-C4' energy: -53.969 flat angles P-C4'-P energy: -36.806 tors. eta vs tors. theta energy: -69.879 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: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -839.068584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.068584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.468584 (E_RNA) where: Base-Base interactions energy: -504.244 where: short stacking energy: -231.014 Base-Backbone interact. energy: -0.063 local terms energy: -241.161878 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -48.400 flat angles C4'-P-C4' energy: -49.308 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -64.010 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: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -693.959762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.959762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.159762 (E_RNA) where: Base-Base interactions energy: -388.965 where: short stacking energy: -187.910 Base-Backbone interact. energy: 1.457 local terms energy: -214.651644 where: bonds (distance) C4'-P energy: -52.128 bonds (distance) P-C4' energy: -37.559 flat angles C4'-P-C4' energy: -42.421 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -51.000 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: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -668.251332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.251332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.451332 (E_RNA) where: Base-Base interactions energy: -366.288 where: short stacking energy: -161.885 Base-Backbone interact. energy: -0.952 local terms energy: -209.211936 where: bonds (distance) C4'-P energy: -47.169 bonds (distance) P-C4' energy: -42.417 flat angles C4'-P-C4' energy: -51.172 flat angles P-C4'-P energy: -33.768 tors. eta vs tors. theta energy: -34.686 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: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -594.985791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.985791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.185791 (E_RNA) where: Base-Base interactions energy: -304.002 where: short stacking energy: -132.794 Base-Backbone interact. energy: -0.664 local terms energy: -198.519771 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -49.502 flat angles C4'-P-C4' energy: -47.175 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -24.643 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: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -537.840047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.840047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.240047 (E_RNA) where: Base-Base interactions energy: -295.496 where: short stacking energy: -126.598 Base-Backbone interact. energy: -1.235 local terms energy: -165.509528 where: bonds (distance) C4'-P energy: -41.325 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -39.752 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -14.987 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: 97 Temperature: 0.900000 Total energy: -1063.371194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.371194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.371194 (E_RNA) where: Base-Base interactions energy: -673.074 where: short stacking energy: -295.328 Base-Backbone interact. energy: -0.444 local terms energy: -299.852808 where: bonds (distance) C4'-P energy: -53.975 bonds (distance) P-C4' energy: -62.733 flat angles C4'-P-C4' energy: -61.021 flat angles P-C4'-P energy: -37.866 tors. eta vs tors. theta energy: -84.258 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: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1027.363366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.363366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.763366 (E_RNA) where: Base-Base interactions energy: -639.499 where: short stacking energy: -259.894 Base-Backbone interact. energy: -0.522 local terms energy: -293.742834 where: bonds (distance) C4'-P energy: -59.027 bonds (distance) P-C4' energy: -60.985 flat angles C4'-P-C4' energy: -62.441 flat angles P-C4'-P energy: -39.035 tors. eta vs tors. theta energy: -72.255 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: 3, replica: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -988.558827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.558827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.958827 (E_RNA) where: Base-Base interactions energy: -609.364 where: short stacking energy: -280.738 Base-Backbone interact. energy: 1.683 local terms energy: -287.277516 where: bonds (distance) C4'-P energy: -49.046 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -61.178 flat angles P-C4'-P energy: -42.891 tors. eta vs tors. theta energy: -86.505 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: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -908.262773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.262773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.262773 (E_RNA) where: Base-Base interactions energy: -552.773 where: short stacking energy: -257.264 Base-Backbone interact. energy: -1.689 local terms energy: -263.800262 where: bonds (distance) C4'-P energy: -53.360 bonds (distance) P-C4' energy: -44.163 flat angles C4'-P-C4' energy: -56.635 flat angles P-C4'-P energy: -36.896 tors. eta vs tors. theta energy: -72.746 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: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -879.434786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.434786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.634786 (E_RNA) where: Base-Base interactions energy: -520.333 where: short stacking energy: -232.640 Base-Backbone interact. energy: -0.591 local terms energy: -266.710375 where: bonds (distance) C4'-P energy: -46.959 bonds (distance) P-C4' energy: -50.872 flat angles C4'-P-C4' energy: -62.060 flat angles P-C4'-P energy: -38.098 tors. eta vs tors. theta energy: -68.721 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: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -829.650891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.650891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.050891 (E_RNA) where: Base-Base interactions energy: -498.799 where: short stacking energy: -217.644 Base-Backbone interact. energy: 0.954 local terms energy: -238.205675 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -56.699 flat angles C4'-P-C4' energy: -50.661 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -61.885 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: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -660.746742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.746742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.946742 (E_RNA) where: Base-Base interactions energy: -347.197 where: short stacking energy: -153.536 Base-Backbone interact. energy: -0.863 local terms energy: -220.886388 where: bonds (distance) C4'-P energy: -46.628 bonds (distance) P-C4' energy: -50.378 flat angles C4'-P-C4' energy: -50.416 flat angles P-C4'-P energy: -37.313 tors. eta vs tors. theta energy: -36.151 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: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -676.341708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.341708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.741708 (E_RNA) where: Base-Base interactions energy: -367.057 where: short stacking energy: -165.118 Base-Backbone interact. energy: -0.242 local terms energy: -215.442678 where: bonds (distance) C4'-P energy: -44.790 bonds (distance) P-C4' energy: -37.971 flat angles C4'-P-C4' energy: -58.901 flat angles P-C4'-P energy: -35.911 tors. eta vs tors. theta energy: -37.870 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: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -584.175041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.175041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.575041 (E_RNA) where: Base-Base interactions energy: -302.284 where: short stacking energy: -132.543 Base-Backbone interact. energy: 0.789 local terms energy: -189.080164 where: bonds (distance) C4'-P energy: -46.566 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -47.595 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -22.817 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: 97 Temperature: 1.350000 Total energy: -495.310135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.310135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.910135 (E_RNA) where: Base-Base interactions energy: -252.367 where: short stacking energy: -101.102 Base-Backbone interact. energy: 0.660 local terms energy: -175.202503 where: bonds (distance) C4'-P energy: -52.174 bonds (distance) P-C4' energy: -52.388 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -11.284 Dist. restrs. and SS energy: -68.400 (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: 98 Temperature: 0.900000 Total energy: -1024.127239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.127239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.327239 (E_RNA) where: Base-Base interactions energy: -624.217 where: short stacking energy: -275.289 Base-Backbone interact. energy: -1.183 local terms energy: -306.927250 where: bonds (distance) C4'-P energy: -60.736 bonds (distance) P-C4' energy: -56.979 flat angles C4'-P-C4' energy: -64.877 flat angles P-C4'-P energy: -43.034 tors. eta vs tors. theta energy: -81.301 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: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1050.880436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.880436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.280436 (E_RNA) where: Base-Base interactions energy: -645.749 where: short stacking energy: -280.938 Base-Backbone interact. energy: -1.114 local terms energy: -310.417942 where: bonds (distance) C4'-P energy: -57.473 bonds (distance) P-C4' energy: -61.013 flat angles C4'-P-C4' energy: -59.338 flat angles P-C4'-P energy: -47.774 tors. eta vs tors. theta energy: -84.820 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: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -974.434232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.434232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.634232 (E_RNA) where: Base-Base interactions energy: -596.078 where: short stacking energy: -269.862 Base-Backbone interact. energy: -0.136 local terms energy: -286.419827 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -49.635 flat angles C4'-P-C4' energy: -57.185 flat angles P-C4'-P energy: -43.926 tors. eta vs tors. theta energy: -88.398 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: 4, replica: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -901.666653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.666653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.866653 (E_RNA) where: Base-Base interactions energy: -539.648 where: short stacking energy: -257.746 Base-Backbone interact. energy: -0.336 local terms energy: -269.882866 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -57.804 flat angles C4'-P-C4' energy: -56.364 flat angles P-C4'-P energy: -38.806 tors. eta vs tors. theta energy: -75.477 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: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -832.729525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.729525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.729525 (E_RNA) where: Base-Base interactions energy: -486.259 where: short stacking energy: -214.567 Base-Backbone interact. energy: -0.385 local terms energy: -256.084690 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -55.447 flat angles C4'-P-C4' energy: -56.491 flat angles P-C4'-P energy: -36.888 tors. eta vs tors. theta energy: -64.425 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: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -795.359188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.359188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.759188 (E_RNA) where: Base-Base interactions energy: -469.672 where: short stacking energy: -212.788 Base-Backbone interact. energy: 1.920 local terms energy: -234.007821 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -44.868 flat angles C4'-P-C4' energy: -58.323 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -57.836 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: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -700.592568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.592568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.592568 (E_RNA) where: Base-Base interactions energy: -390.823 where: short stacking energy: -175.098 Base-Backbone interact. energy: 0.993 local terms energy: -220.762348 where: bonds (distance) C4'-P energy: -56.886 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -40.879 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: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -643.327607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.327607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.727607 (E_RNA) where: Base-Base interactions energy: -350.287 where: short stacking energy: -152.381 Base-Backbone interact. energy: -0.997 local terms energy: -198.443325 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -48.063 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -36.988 tors. eta vs tors. theta energy: -32.445 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: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -574.648743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.648743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.048743 (E_RNA) where: Base-Base interactions energy: -290.144 where: short stacking energy: -125.496 Base-Backbone interact. energy: -0.139 local terms energy: -190.765890 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -44.242 flat angles C4'-P-C4' energy: -51.683 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -24.803 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: 98 Temperature: 1.350000 Total energy: -537.954557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.954557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.354557 (E_RNA) where: Base-Base interactions energy: -292.782 where: short stacking energy: -115.472 Base-Backbone interact. energy: -0.225 local terms energy: -160.347075 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -42.551 flat angles C4'-P-C4' energy: -50.104 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -12.823 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: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1051.791695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.791695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.191695 (E_RNA) where: Base-Base interactions energy: -664.943 where: short stacking energy: -273.724 Base-Backbone interact. energy: 0.075 local terms energy: -293.324456 where: bonds (distance) C4'-P energy: -60.181 bonds (distance) P-C4' energy: -51.946 flat angles C4'-P-C4' energy: -64.522 flat angles P-C4'-P energy: -36.022 tors. eta vs tors. theta energy: -80.653 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: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1025.700903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.700903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.100903 (E_RNA) where: Base-Base interactions energy: -641.554 where: short stacking energy: -272.042 Base-Backbone interact. energy: 1.038 local terms energy: -291.584940 where: bonds (distance) C4'-P energy: -48.331 bonds (distance) P-C4' energy: -58.633 flat angles C4'-P-C4' energy: -58.747 flat angles P-C4'-P energy: -45.980 tors. eta vs tors. theta energy: -79.895 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: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -988.732084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.732084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.132084 (E_RNA) where: Base-Base interactions energy: -602.737 where: short stacking energy: -276.711 Base-Backbone interact. energy: -2.542 local terms energy: -289.852660 where: bonds (distance) C4'-P energy: -50.021 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -63.794 flat angles P-C4'-P energy: -40.521 tors. eta vs tors. theta energy: -84.468 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: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -896.868308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.868308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.068308 (E_RNA) where: Base-Base interactions energy: -544.938 where: short stacking energy: -253.174 Base-Backbone interact. energy: 0.529 local terms energy: -260.659213 where: bonds (distance) C4'-P energy: -51.088 bonds (distance) P-C4' energy: -45.113 flat angles C4'-P-C4' energy: -61.612 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -66.957 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: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -843.758090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.758090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.958090 (E_RNA) where: Base-Base interactions energy: -508.649 where: short stacking energy: -239.595 Base-Backbone interact. energy: -0.353 local terms energy: -242.955926 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -51.319 flat angles C4'-P-C4' energy: -51.457 flat angles P-C4'-P energy: -41.817 tors. eta vs tors. theta energy: -61.265 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: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -804.634479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.634479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.834479 (E_RNA) where: Base-Base interactions energy: -478.795 where: short stacking energy: -202.511 Base-Backbone interact. energy: -1.006 local terms energy: -233.033749 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -49.962 flat angles C4'-P-C4' energy: -51.089 flat angles P-C4'-P energy: -36.119 tors. eta vs tors. theta energy: -58.554 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: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -707.298321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.298321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.698321 (E_RNA) where: Base-Base interactions energy: -411.170 where: short stacking energy: -175.731 Base-Backbone interact. energy: -0.773 local terms energy: -201.754983 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -50.261 flat angles C4'-P-C4' energy: -45.339 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -39.436 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: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -656.059470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.059470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.459470 (E_RNA) where: Base-Base interactions energy: -371.056 where: short stacking energy: -166.460 Base-Backbone interact. energy: 0.025 local terms energy: -191.428157 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -42.424 flat angles C4'-P-C4' energy: -47.242 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -41.803 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: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -596.519584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.519584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.319584 (E_RNA) where: Base-Base interactions energy: -329.735 where: short stacking energy: -152.959 Base-Backbone interact. energy: 1.520 local terms energy: -180.104503 where: bonds (distance) C4'-P energy: -37.364 bonds (distance) P-C4' energy: -33.699 flat angles C4'-P-C4' energy: -54.328 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -26.052 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: 99 Temperature: 1.350000 Total energy: -520.569540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.569540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.169540 (E_RNA) where: Base-Base interactions energy: -271.195 where: short stacking energy: -106.508 Base-Backbone interact. energy: -1.515 local terms energy: -170.459059 where: bonds (distance) C4'-P energy: -46.342 bonds (distance) P-C4' energy: -44.634 flat angles C4'-P-C4' energy: -42.568 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -25.724 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: 100 Temperature: 0.900000 Total energy: -1069.605924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.605924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.005924 (E_RNA) where: Base-Base interactions energy: -677.031 where: short stacking energy: -299.270 Base-Backbone interact. energy: -1.193 local terms energy: -297.781698 where: bonds (distance) C4'-P energy: -56.605 bonds (distance) P-C4' energy: -53.029 flat angles C4'-P-C4' energy: -60.784 flat angles P-C4'-P energy: -41.960 tors. eta vs tors. theta energy: -85.404 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: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1036.618300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.618300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.018300 (E_RNA) where: Base-Base interactions energy: -657.592 where: short stacking energy: -267.785 Base-Backbone interact. energy: -0.585 local terms energy: -284.840869 where: bonds (distance) C4'-P energy: -57.339 bonds (distance) P-C4' energy: -52.637 flat angles C4'-P-C4' energy: -57.691 flat angles P-C4'-P energy: -38.437 tors. eta vs tors. theta energy: -78.737 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: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1005.332049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.332049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.732049 (E_RNA) where: Base-Base interactions energy: -617.506 where: short stacking energy: -284.935 Base-Backbone interact. energy: -0.634 local terms energy: -293.592260 where: bonds (distance) C4'-P energy: -50.282 bonds (distance) P-C4' energy: -50.711 flat angles C4'-P-C4' energy: -62.119 flat angles P-C4'-P energy: -43.488 tors. eta vs tors. theta energy: -86.992 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: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -886.331696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.331696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.731696 (E_RNA) where: Base-Base interactions energy: -528.542 where: short stacking energy: -237.592 Base-Backbone interact. energy: -0.705 local terms energy: -263.484003 where: bonds (distance) C4'-P energy: -50.864 bonds (distance) P-C4' energy: -54.686 flat angles C4'-P-C4' energy: -58.113 flat angles P-C4'-P energy: -35.128 tors. eta vs tors. theta energy: -64.694 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: 5, replica: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -849.218820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.218820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.818820 (E_RNA) where: Base-Base interactions energy: -509.892 where: short stacking energy: -231.850 Base-Backbone interact. energy: -0.758 local terms energy: -252.169357 where: bonds (distance) C4'-P energy: -48.143 bonds (distance) P-C4' energy: -42.571 flat angles C4'-P-C4' energy: -51.414 flat angles P-C4'-P energy: -37.315 tors. eta vs tors. theta energy: -72.726 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: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -798.244690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.244690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.244690 (E_RNA) where: Base-Base interactions energy: -484.654 where: short stacking energy: -201.950 Base-Backbone interact. energy: -1.231 local terms energy: -222.359861 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -47.156 flat angles C4'-P-C4' energy: -52.965 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -52.194 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: 7, replica: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -720.286234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.286234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.486234 (E_RNA) where: Base-Base interactions energy: -410.039 where: short stacking energy: -186.720 Base-Backbone interact. energy: -1.023 local terms energy: -217.424508 where: bonds (distance) C4'-P energy: -45.995 bonds (distance) P-C4' energy: -52.411 flat angles C4'-P-C4' energy: -45.689 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -43.104 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: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -660.337779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.337779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.537779 (E_RNA) where: Base-Base interactions energy: -373.504 where: short stacking energy: -162.175 Base-Backbone interact. energy: 3.669 local terms energy: -198.702923 where: bonds (distance) C4'-P energy: -52.579 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -48.639 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -25.855 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: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -610.888918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.888918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.288918 (E_RNA) where: Base-Base interactions energy: -327.481 where: short stacking energy: -150.624 Base-Backbone interact. energy: 1.546 local terms energy: -191.353500 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -56.826 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -32.838 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: 100 Temperature: 1.350000 Total energy: -487.198839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.198839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.598839 (E_RNA) where: Base-Base interactions energy: -264.154 where: short stacking energy: -101.814 Base-Backbone interact. energy: -1.109 local terms energy: -146.335735 where: bonds (distance) C4'-P energy: -48.222 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -9.047 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: 101 Temperature: 0.900000 Total energy: -1066.494899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.494899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.894899 (E_RNA) where: Base-Base interactions energy: -674.358 where: short stacking energy: -273.272 Base-Backbone interact. energy: -1.326 local terms energy: -297.210376 where: bonds (distance) C4'-P energy: -57.939 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -67.616 flat angles P-C4'-P energy: -44.004 tors. eta vs tors. theta energy: -77.997 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: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1030.145242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.145242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.345242 (E_RNA) where: Base-Base interactions energy: -666.006 where: short stacking energy: -286.442 Base-Backbone interact. energy: 2.286 local terms energy: -274.624450 where: bonds (distance) C4'-P energy: -41.593 bonds (distance) P-C4' energy: -57.941 flat angles C4'-P-C4' energy: -56.326 flat angles P-C4'-P energy: -36.661 tors. eta vs tors. theta energy: -82.103 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: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -994.783907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.783907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.583907 (E_RNA) where: Base-Base interactions energy: -618.606 where: short stacking energy: -275.740 Base-Backbone interact. energy: -0.833 local terms energy: -287.145165 where: bonds (distance) C4'-P energy: -51.233 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -64.672 flat angles P-C4'-P energy: -38.081 tors. eta vs tors. theta energy: -88.286 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: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -873.260497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.260497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.660497 (E_RNA) where: Base-Base interactions energy: -533.122 where: short stacking energy: -238.546 Base-Backbone interact. energy: -0.175 local terms energy: -246.363592 where: bonds (distance) C4'-P energy: -51.275 bonds (distance) P-C4' energy: -49.926 flat angles C4'-P-C4' energy: -47.635 flat angles P-C4'-P energy: -36.738 tors. eta vs tors. theta energy: -60.789 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: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -873.402160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.402160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.602160 (E_RNA) where: Base-Base interactions energy: -515.272 where: short stacking energy: -232.870 Base-Backbone interact. energy: -0.823 local terms energy: -265.507640 where: bonds (distance) C4'-P energy: -52.899 bonds (distance) P-C4' energy: -49.442 flat angles C4'-P-C4' energy: -55.886 flat angles P-C4'-P energy: -39.054 tors. eta vs tors. theta energy: -68.227 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: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -803.662126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.662126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.062126 (E_RNA) where: Base-Base interactions energy: -482.915 where: short stacking energy: -226.331 Base-Backbone interact. energy: -1.769 local terms energy: -225.377452 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -49.451 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -56.949 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: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -729.720211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.720211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.920211 (E_RNA) where: Base-Base interactions energy: -442.375 where: short stacking energy: -180.773 Base-Backbone interact. energy: -2.694 local terms energy: -192.850502 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -36.343 flat angles C4'-P-C4' energy: -44.051 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -39.717 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: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -665.954069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.954069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.154069 (E_RNA) where: Base-Base interactions energy: -348.218 where: short stacking energy: -147.650 Base-Backbone interact. energy: -1.059 local terms energy: -224.876652 where: bonds (distance) C4'-P energy: -55.072 bonds (distance) P-C4' energy: -53.464 flat angles C4'-P-C4' energy: -47.784 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -37.963 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: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -626.058789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.058789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.458789 (E_RNA) where: Base-Base interactions energy: -340.025 where: short stacking energy: -155.350 Base-Backbone interact. energy: 4.417 local terms energy: -196.851149 where: bonds (distance) C4'-P energy: -47.717 bonds (distance) P-C4' energy: -51.399 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -30.842 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: 101 Temperature: 1.350000 Total energy: -490.523199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.523199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.923199 (E_RNA) where: Base-Base interactions energy: -249.758 where: short stacking energy: -107.771 Base-Backbone interact. energy: 9.221 local terms energy: -183.385918 where: bonds (distance) C4'-P energy: -54.918 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -51.004 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -1.715 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: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1066.438520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.438520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.838520 (E_RNA) where: Base-Base interactions energy: -682.526 where: short stacking energy: -287.956 Base-Backbone interact. energy: -0.926 local terms energy: -289.386353 where: bonds (distance) C4'-P energy: -50.735 bonds (distance) P-C4' energy: -57.878 flat angles C4'-P-C4' energy: -50.888 flat angles P-C4'-P energy: -45.430 tors. eta vs tors. theta energy: -84.456 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: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1045.765101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.765101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.165101 (E_RNA) where: Base-Base interactions energy: -651.491 where: short stacking energy: -270.453 Base-Backbone interact. energy: -0.186 local terms energy: -300.488544 where: bonds (distance) C4'-P energy: -53.174 bonds (distance) P-C4' energy: -58.775 flat angles C4'-P-C4' energy: -62.558 flat angles P-C4'-P energy: -44.556 tors. eta vs tors. theta energy: -81.426 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: 3, replica: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1004.081743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.081743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.281743 (E_RNA) where: Base-Base interactions energy: -621.085 where: short stacking energy: -276.415 Base-Backbone interact. energy: -0.653 local terms energy: -290.543770 where: bonds (distance) C4'-P energy: -48.904 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -58.335 flat angles P-C4'-P energy: -47.193 tors. eta vs tors. theta energy: -87.883 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: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -880.170712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.170712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.370712 (E_RNA) where: Base-Base interactions energy: -542.585 where: short stacking energy: -236.341 Base-Backbone interact. energy: -0.763 local terms energy: -245.022045 where: bonds (distance) C4'-P energy: -46.720 bonds (distance) P-C4' energy: -46.547 flat angles C4'-P-C4' energy: -53.086 flat angles P-C4'-P energy: -39.002 tors. eta vs tors. theta energy: -59.666 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: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -888.370169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.370169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.770169 (E_RNA) where: Base-Base interactions energy: -528.741 where: short stacking energy: -247.973 Base-Backbone interact. energy: -0.374 local terms energy: -265.655196 where: bonds (distance) C4'-P energy: -48.844 bonds (distance) P-C4' energy: -52.760 flat angles C4'-P-C4' energy: -57.345 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -75.317 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: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -865.804637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.804637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.204637 (E_RNA) where: Base-Base interactions energy: -525.881 where: short stacking energy: -236.030 Base-Backbone interact. energy: -1.174 local terms energy: -245.150414 where: bonds (distance) C4'-P energy: -49.520 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -58.019 flat angles P-C4'-P energy: -33.587 tors. eta vs tors. theta energy: -66.068 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: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -690.363755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.363755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.163755 (E_RNA) where: Base-Base interactions energy: -395.280 where: short stacking energy: -185.647 Base-Backbone interact. energy: -1.266 local terms energy: -205.618218 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -49.562 flat angles P-C4'-P energy: -37.563 tors. eta vs tors. theta energy: -46.535 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: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -735.909441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.909441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.909441 (E_RNA) where: Base-Base interactions energy: -430.917 where: short stacking energy: -188.179 Base-Backbone interact. energy: -0.551 local terms energy: -214.440946 where: bonds (distance) C4'-P energy: -50.591 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -37.641 tors. eta vs tors. theta energy: -51.394 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: 102 Temperature: 1.300000 Total energy: -509.783295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.783295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.983295 (E_RNA) where: Base-Base interactions energy: -252.477 where: short stacking energy: -109.291 Base-Backbone interact. energy: 1.003 local terms energy: -184.508973 where: bonds (distance) C4'-P energy: -52.079 bonds (distance) P-C4' energy: -51.482 flat angles C4'-P-C4' energy: -39.556 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -15.422 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: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -558.622979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.622979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.022979 (E_RNA) where: Base-Base interactions energy: -296.148 where: short stacking energy: -139.619 Base-Backbone interact. energy: -0.590 local terms energy: -168.284518 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -44.237 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -20.843 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: 103 Temperature: 0.900000 Total energy: -1066.360548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.360548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.760548 (E_RNA) where: Base-Base interactions energy: -678.503 where: short stacking energy: -270.508 Base-Backbone interact. energy: -0.315 local terms energy: -293.942627 where: bonds (distance) C4'-P energy: -52.493 bonds (distance) P-C4' energy: -56.469 flat angles C4'-P-C4' energy: -62.546 flat angles P-C4'-P energy: -40.729 tors. eta vs tors. theta energy: -81.704 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: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1024.808622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.808622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.008622 (E_RNA) where: Base-Base interactions energy: -641.201 where: short stacking energy: -262.896 Base-Backbone interact. energy: -0.495 local terms energy: -291.312461 where: bonds (distance) C4'-P energy: -53.046 bonds (distance) P-C4' energy: -58.559 flat angles C4'-P-C4' energy: -59.721 flat angles P-C4'-P energy: -45.591 tors. eta vs tors. theta energy: -74.397 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: 3, replica: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1001.055974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.055974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.255974 (E_RNA) where: Base-Base interactions energy: -607.839 where: short stacking energy: -287.865 Base-Backbone interact. energy: -1.411 local terms energy: -300.005797 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -61.898 flat angles C4'-P-C4' energy: -64.115 flat angles P-C4'-P energy: -45.310 tors. eta vs tors. theta energy: -86.027 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: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -883.955234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.955234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.155234 (E_RNA) where: Base-Base interactions energy: -537.245 where: short stacking energy: -236.675 Base-Backbone interact. energy: -0.525 local terms energy: -254.384574 where: bonds (distance) C4'-P energy: -49.247 bonds (distance) P-C4' energy: -47.988 flat angles C4'-P-C4' energy: -56.945 flat angles P-C4'-P energy: -37.140 tors. eta vs tors. theta energy: -63.064 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: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -869.526118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.526118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.926118 (E_RNA) where: Base-Base interactions energy: -507.725 where: short stacking energy: -215.975 Base-Backbone interact. energy: -0.204 local terms energy: -267.996750 where: bonds (distance) C4'-P energy: -60.009 bonds (distance) P-C4' energy: -53.623 flat angles C4'-P-C4' energy: -53.188 flat angles P-C4'-P energy: -39.350 tors. eta vs tors. theta energy: -61.827 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: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -851.342427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.342427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.742427 (E_RNA) where: Base-Base interactions energy: -513.148 where: short stacking energy: -229.853 Base-Backbone interact. energy: -0.942 local terms energy: -243.651967 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -61.727 flat angles P-C4'-P energy: -41.970 tors. eta vs tors. theta energy: -62.350 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: 7, replica: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -729.714653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.714653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.114653 (E_RNA) where: Base-Base interactions energy: -409.430 where: short stacking energy: -181.890 Base-Backbone interact. energy: -0.991 local terms energy: -225.693048 where: bonds (distance) C4'-P energy: -48.167 bonds (distance) P-C4' energy: -47.038 flat angles C4'-P-C4' energy: -45.455 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -49.827 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: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -733.215676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.215676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.215676 (E_RNA) where: Base-Base interactions energy: -422.186 where: short stacking energy: -208.127 Base-Backbone interact. energy: -1.544 local terms energy: -219.485541 where: bonds (distance) C4'-P energy: -37.971 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -39.507 flat angles P-C4'-P energy: -43.170 tors. eta vs tors. theta energy: -56.560 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: 103 Temperature: 1.300000 Total energy: -517.485576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.485576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.285576 (E_RNA) where: Base-Base interactions energy: -269.483 where: short stacking energy: -115.830 Base-Backbone interact. energy: 2.613 local terms energy: -171.415971 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -37.179 flat angles C4'-P-C4' energy: -52.396 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -16.470 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: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -558.115074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.115074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.515074 (E_RNA) where: Base-Base interactions energy: -293.259 where: short stacking energy: -130.322 Base-Backbone interact. energy: -0.407 local terms energy: -170.849771 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -50.484 flat angles C4'-P-C4' energy: -50.725 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -21.956 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: 104 Temperature: 0.900000 Total energy: -1070.043675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.043675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.443675 (E_RNA) where: Base-Base interactions energy: -693.037 where: short stacking energy: -290.830 Base-Backbone interact. energy: 1.404 local terms energy: -284.810097 where: bonds (distance) C4'-P energy: -56.182 bonds (distance) P-C4' energy: -52.297 flat angles C4'-P-C4' energy: -61.820 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -80.877 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: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1000.364094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.364094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.564094 (E_RNA) where: Base-Base interactions energy: -634.238 where: short stacking energy: -252.813 Base-Backbone interact. energy: -0.670 local terms energy: -273.655983 where: bonds (distance) C4'-P energy: -57.802 bonds (distance) P-C4' energy: -50.718 flat angles C4'-P-C4' energy: -54.059 flat angles P-C4'-P energy: -39.987 tors. eta vs tors. theta energy: -71.089 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: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1003.565221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.565221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.965221 (E_RNA) where: Base-Base interactions energy: -606.990 where: short stacking energy: -262.430 Base-Backbone interact. energy: -0.490 local terms energy: -302.484917 where: bonds (distance) C4'-P energy: -57.313 bonds (distance) P-C4' energy: -59.186 flat angles C4'-P-C4' energy: -62.859 flat angles P-C4'-P energy: -34.699 tors. eta vs tors. theta energy: -88.427 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: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -931.393423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.393423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.793423 (E_RNA) where: Base-Base interactions energy: -559.353 where: short stacking energy: -251.878 Base-Backbone interact. energy: -2.942 local terms energy: -275.498191 where: bonds (distance) C4'-P energy: -58.793 bonds (distance) P-C4' energy: -49.328 flat angles C4'-P-C4' energy: -56.192 flat angles P-C4'-P energy: -35.009 tors. eta vs tors. theta energy: -76.176 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: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -859.637050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.637050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.037050 (E_RNA) where: Base-Base interactions energy: -515.902 where: short stacking energy: -216.729 Base-Backbone interact. energy: -0.174 local terms energy: -249.960664 where: bonds (distance) C4'-P energy: -46.830 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -58.999 flat angles P-C4'-P energy: -37.787 tors. eta vs tors. theta energy: -63.355 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: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -867.658931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.658931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.858931 (E_RNA) where: Base-Base interactions energy: -526.972 where: short stacking energy: -229.513 Base-Backbone interact. energy: -1.962 local terms energy: -246.924666 where: bonds (distance) C4'-P energy: -51.748 bonds (distance) P-C4' energy: -40.312 flat angles C4'-P-C4' energy: -45.382 flat angles P-C4'-P energy: -38.684 tors. eta vs tors. theta energy: -70.799 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: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -758.342491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.342491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.742491 (E_RNA) where: Base-Base interactions energy: -450.077 where: short stacking energy: -192.070 Base-Backbone interact. energy: -0.728 local terms energy: -213.936877 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -46.163 flat angles C4'-P-C4' energy: -53.328 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: -44.695 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: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -717.890464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.890464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.690464 (E_RNA) where: Base-Base interactions energy: -400.888 where: short stacking energy: -174.470 Base-Backbone interact. energy: -0.913 local terms energy: -227.889539 where: bonds (distance) C4'-P energy: -51.538 bonds (distance) P-C4' energy: -52.159 flat angles C4'-P-C4' energy: -47.318 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -50.820 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: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -580.913084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.913084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.913084 (E_RNA) where: Base-Base interactions energy: -319.360 where: short stacking energy: -135.675 Base-Backbone interact. energy: -0.387 local terms energy: -171.165694 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -40.342 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -30.741 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: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -469.732292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.732292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.532292 (E_RNA) where: Base-Base interactions energy: -220.307 where: short stacking energy: -73.352 Base-Backbone interact. energy: -1.236 local terms energy: -177.989787 where: bonds (distance) C4'-P energy: -51.532 bonds (distance) P-C4' energy: -49.916 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -6.892 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: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1074.894684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.894684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.294684 (E_RNA) where: Base-Base interactions energy: -689.648 where: short stacking energy: -294.741 Base-Backbone interact. energy: -1.002 local terms energy: -290.644983 where: bonds (distance) C4'-P energy: -49.843 bonds (distance) P-C4' energy: -56.884 flat angles C4'-P-C4' energy: -63.836 flat angles P-C4'-P energy: -36.900 tors. eta vs tors. theta energy: -83.183 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: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1007.908223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.908223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.908223 (E_RNA) where: Base-Base interactions energy: -626.592 where: short stacking energy: -282.231 Base-Backbone interact. energy: 0.901 local terms energy: -292.216953 where: bonds (distance) C4'-P energy: -52.812 bonds (distance) P-C4' energy: -47.019 flat angles C4'-P-C4' energy: -63.855 flat angles P-C4'-P energy: -43.887 tors. eta vs tors. theta energy: -84.644 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: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -973.391101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.391101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.791101 (E_RNA) where: Base-Base interactions energy: -620.509 where: short stacking energy: -247.376 Base-Backbone interact. energy: 0.642 local terms energy: -259.923673 where: bonds (distance) C4'-P energy: -47.355 bonds (distance) P-C4' energy: -48.392 flat angles C4'-P-C4' energy: -56.007 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -74.475 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: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -901.909537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.909537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.909537 (E_RNA) where: Base-Base interactions energy: -550.944 where: short stacking energy: -234.633 Base-Backbone interact. energy: -0.499 local terms energy: -260.466216 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -50.341 flat angles C4'-P-C4' energy: -60.044 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -67.739 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: 105 Temperature: 1.100000 Total energy: -897.841799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.841799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.841799 (E_RNA) where: Base-Base interactions energy: -547.195 where: short stacking energy: -237.363 Base-Backbone interact. energy: -0.582 local terms energy: -260.064491 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -59.687 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -72.704 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: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -857.417794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.417794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.817794 (E_RNA) where: Base-Base interactions energy: -518.905 where: short stacking energy: -228.349 Base-Backbone interact. energy: -0.122 local terms energy: -244.789946 where: bonds (distance) C4'-P energy: -37.152 bonds (distance) P-C4' energy: -53.828 flat angles C4'-P-C4' energy: -53.185 flat angles P-C4'-P energy: -38.777 tors. eta vs tors. theta energy: -61.847 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: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -706.004075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.004075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.404075 (E_RNA) where: Base-Base interactions energy: -401.164 where: short stacking energy: -163.550 Base-Backbone interact. energy: -1.796 local terms energy: -209.443977 where: bonds (distance) C4'-P energy: -54.909 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -50.564 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -35.306 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: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -743.313926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.313926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.513926 (E_RNA) where: Base-Base interactions energy: -400.942 where: short stacking energy: -191.792 Base-Backbone interact. energy: -0.215 local terms energy: -250.357328 where: bonds (distance) C4'-P energy: -49.521 bonds (distance) P-C4' energy: -47.542 flat angles C4'-P-C4' energy: -53.416 flat angles P-C4'-P energy: -38.156 tors. eta vs tors. theta energy: -61.722 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: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -588.829677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.829677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.829677 (E_RNA) where: Base-Base interactions energy: -320.054 where: short stacking energy: -136.473 Base-Backbone interact. energy: 2.606 local terms energy: -181.382012 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -54.837 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -27.597 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: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -547.773909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.773909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.373909 (E_RNA) where: Base-Base interactions energy: -284.386 where: short stacking energy: -120.769 Base-Backbone interact. energy: -0.817 local terms energy: -194.170293 where: bonds (distance) C4'-P energy: -45.729 bonds (distance) P-C4' energy: -54.388 flat angles C4'-P-C4' energy: -43.724 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -24.273 Dist. restrs. and SS energy: -68.400 (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: 106 Temperature: 0.900000 Total energy: -1064.722734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.722734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.122734 (E_RNA) where: Base-Base interactions energy: -678.037 where: short stacking energy: -285.152 Base-Backbone interact. energy: 0.193 local terms energy: -293.278942 where: bonds (distance) C4'-P energy: -57.205 bonds (distance) P-C4' energy: -59.142 flat angles C4'-P-C4' energy: -53.570 flat angles P-C4'-P energy: -38.301 tors. eta vs tors. theta energy: -85.061 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: 2, replica: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1033.829845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.829845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.229845 (E_RNA) where: Base-Base interactions energy: -645.199 where: short stacking energy: -277.395 Base-Backbone interact. energy: -0.613 local terms energy: -294.417734 where: bonds (distance) C4'-P energy: -47.312 bonds (distance) P-C4' energy: -62.502 flat angles C4'-P-C4' energy: -52.511 flat angles P-C4'-P energy: -42.224 tors. eta vs tors. theta energy: -89.869 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: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -964.931105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.931105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.331105 (E_RNA) where: Base-Base interactions energy: -597.202 where: short stacking energy: -225.570 Base-Backbone interact. energy: -0.209 local terms energy: -273.919731 where: bonds (distance) C4'-P energy: -46.397 bonds (distance) P-C4' energy: -51.895 flat angles C4'-P-C4' energy: -59.197 flat angles P-C4'-P energy: -43.675 tors. eta vs tors. theta energy: -72.755 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: 4, replica: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -889.903652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.903652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.703652 (E_RNA) where: Base-Base interactions energy: -537.449 where: short stacking energy: -239.022 Base-Backbone interact. energy: -0.612 local terms energy: -263.643201 where: bonds (distance) C4'-P energy: -53.410 bonds (distance) P-C4' energy: -51.624 flat angles C4'-P-C4' energy: -54.570 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -67.533 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: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -885.455359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.455359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.855359 (E_RNA) where: Base-Base interactions energy: -537.174 where: short stacking energy: -232.524 Base-Backbone interact. energy: 0.146 local terms energy: -254.827657 where: bonds (distance) C4'-P energy: -50.937 bonds (distance) P-C4' energy: -50.117 flat angles C4'-P-C4' energy: -51.592 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -73.797 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: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -861.583457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.583457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.383457 (E_RNA) where: Base-Base interactions energy: -513.821 where: short stacking energy: -226.843 Base-Backbone interact. energy: 0.396 local terms energy: -259.957776 where: bonds (distance) C4'-P energy: -50.291 bonds (distance) P-C4' energy: -50.099 flat angles C4'-P-C4' energy: -57.566 flat angles P-C4'-P energy: -35.963 tors. eta vs tors. theta energy: -66.040 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: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -730.439510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.439510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.639510 (E_RNA) where: Base-Base interactions energy: -400.845 where: short stacking energy: -178.496 Base-Backbone interact. energy: -0.371 local terms energy: -237.423614 where: bonds (distance) C4'-P energy: -48.730 bonds (distance) P-C4' energy: -54.314 flat angles C4'-P-C4' energy: -53.325 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -45.822 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: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -663.464689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.464689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.664689 (E_RNA) where: Base-Base interactions energy: -379.616 where: short stacking energy: -163.632 Base-Backbone interact. energy: 2.080 local terms energy: -194.129138 where: bonds (distance) C4'-P energy: -35.416 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -53.428 flat angles P-C4'-P energy: -29.737 tors. eta vs tors. theta energy: -33.377 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: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -569.839665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.839665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.639665 (E_RNA) where: Base-Base interactions energy: -330.617 where: short stacking energy: -142.846 Base-Backbone interact. energy: -0.870 local terms energy: -159.153375 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -17.628 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: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -566.841199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.841199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.841199 (E_RNA) where: Base-Base interactions energy: -305.769 where: short stacking energy: -125.230 Base-Backbone interact. energy: 3.986 local terms energy: -175.058728 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -48.553 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -26.490 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: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1070.106537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.106537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.506537 (E_RNA) where: Base-Base interactions energy: -684.989 where: short stacking energy: -280.261 Base-Backbone interact. energy: -0.925 local terms energy: -290.592174 where: bonds (distance) C4'-P energy: -51.916 bonds (distance) P-C4' energy: -53.232 flat angles C4'-P-C4' energy: -57.747 flat angles P-C4'-P energy: -43.478 tors. eta vs tors. theta energy: -84.220 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: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1039.886000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.886000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.286000 (E_RNA) where: Base-Base interactions energy: -645.630 where: short stacking energy: -285.393 Base-Backbone interact. energy: -0.144 local terms energy: -300.511910 where: bonds (distance) C4'-P energy: -47.395 bonds (distance) P-C4' energy: -50.413 flat angles C4'-P-C4' energy: -65.209 flat angles P-C4'-P energy: -44.844 tors. eta vs tors. theta energy: -92.651 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: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -987.817909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.817909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.017909 (E_RNA) where: Base-Base interactions energy: -630.109 where: short stacking energy: -255.026 Base-Backbone interact. energy: -0.326 local terms energy: -265.583482 where: bonds (distance) C4'-P energy: -54.422 bonds (distance) P-C4' energy: -43.739 flat angles C4'-P-C4' energy: -54.218 flat angles P-C4'-P energy: -39.578 tors. eta vs tors. theta energy: -73.626 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: 4, replica: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -894.881262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.881262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.081262 (E_RNA) where: Base-Base interactions energy: -545.472 where: short stacking energy: -236.749 Base-Backbone interact. energy: -0.726 local terms energy: -256.882871 where: bonds (distance) C4'-P energy: -53.763 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -55.901 flat angles P-C4'-P energy: -37.559 tors. eta vs tors. theta energy: -67.063 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: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -893.618034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.618034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.018034 (E_RNA) where: Base-Base interactions energy: -545.555 where: short stacking energy: -259.554 Base-Backbone interact. energy: -0.657 local terms energy: -262.806639 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -52.377 flat angles C4'-P-C4' energy: -60.266 flat angles P-C4'-P energy: -40.113 tors. eta vs tors. theta energy: -71.364 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: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -846.522731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.522731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.522731 (E_RNA) where: Base-Base interactions energy: -512.954 where: short stacking energy: -225.408 Base-Backbone interact. energy: -1.666 local terms energy: -241.902925 where: bonds (distance) C4'-P energy: -37.169 bonds (distance) P-C4' energy: -56.901 flat angles C4'-P-C4' energy: -53.202 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -67.117 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: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -696.361621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.361621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.561621 (E_RNA) where: Base-Base interactions energy: -385.924 where: short stacking energy: -178.797 Base-Backbone interact. energy: -1.004 local terms energy: -217.633309 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -46.647 flat angles C4'-P-C4' energy: -53.424 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -42.004 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: 8, replica: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -670.160597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.160597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.160597 (E_RNA) where: Base-Base interactions energy: -378.995 where: short stacking energy: -179.445 Base-Backbone interact. energy: -1.707 local terms energy: -199.458897 where: bonds (distance) C4'-P energy: -47.799 bonds (distance) P-C4' energy: -49.296 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -41.489 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: 107 Temperature: 1.300000 Total energy: -611.767579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.767579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.767579 (E_RNA) where: Base-Base interactions energy: -336.286 where: short stacking energy: -154.477 Base-Backbone interact. energy: 0.545 local terms energy: -195.025786 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -46.358 flat angles C4'-P-C4' energy: -49.349 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -35.547 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: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -568.252342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.252342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.452342 (E_RNA) where: Base-Base interactions energy: -305.178 where: short stacking energy: -133.040 Base-Backbone interact. energy: -0.628 local terms energy: -170.645861 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -25.851 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: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1062.041301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.041301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.441301 (E_RNA) where: Base-Base interactions energy: -684.754 where: short stacking energy: -288.737 Base-Backbone interact. energy: -1.631 local terms energy: -282.056376 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -54.861 flat angles C4'-P-C4' energy: -57.021 flat angles P-C4'-P energy: -38.831 tors. eta vs tors. theta energy: -88.828 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: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1041.538271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.538271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.938271 (E_RNA) where: Base-Base interactions energy: -636.354 where: short stacking energy: -294.811 Base-Backbone interact. energy: -1.103 local terms energy: -310.480956 where: bonds (distance) C4'-P energy: -57.386 bonds (distance) P-C4' energy: -57.123 flat angles C4'-P-C4' energy: -58.556 flat angles P-C4'-P energy: -44.193 tors. eta vs tors. theta energy: -93.223 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: 3, replica: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -987.637315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.637315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.037315 (E_RNA) where: Base-Base interactions energy: -612.460 where: short stacking energy: -254.063 Base-Backbone interact. energy: -0.632 local terms energy: -280.945249 where: bonds (distance) C4'-P energy: -57.205 bonds (distance) P-C4' energy: -49.032 flat angles C4'-P-C4' energy: -60.489 flat angles P-C4'-P energy: -38.739 tors. eta vs tors. theta energy: -75.481 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: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -905.268605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.268605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.668605 (E_RNA) where: Base-Base interactions energy: -549.623 where: short stacking energy: -233.812 Base-Backbone interact. energy: -1.187 local terms energy: -260.858752 where: bonds (distance) C4'-P energy: -46.098 bonds (distance) P-C4' energy: -51.134 flat angles C4'-P-C4' energy: -58.650 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -71.759 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: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -895.616479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.616479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.816479 (E_RNA) where: Base-Base interactions energy: -538.566 where: short stacking energy: -223.366 Base-Backbone interact. energy: -0.583 local terms energy: -264.667728 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -57.789 flat angles C4'-P-C4' energy: -53.866 flat angles P-C4'-P energy: -36.636 tors. eta vs tors. theta energy: -76.227 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: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -866.304554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.304554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.504554 (E_RNA) where: Base-Base interactions energy: -520.329 where: short stacking energy: -221.491 Base-Backbone interact. energy: 1.944 local terms energy: -256.119478 where: bonds (distance) C4'-P energy: -42.488 bonds (distance) P-C4' energy: -51.302 flat angles C4'-P-C4' energy: -58.894 flat angles P-C4'-P energy: -45.379 tors. eta vs tors. theta energy: -58.057 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: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -705.445186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.445186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.845186 (E_RNA) where: Base-Base interactions energy: -385.556 where: short stacking energy: -165.472 Base-Backbone interact. energy: -1.072 local terms energy: -225.217158 where: bonds (distance) C4'-P energy: -51.263 bonds (distance) P-C4' energy: -53.179 flat angles C4'-P-C4' energy: -55.267 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -39.277 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: 108 Temperature: 1.250000 Total energy: -711.895910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.895910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.695910 (E_RNA) where: Base-Base interactions energy: -396.729 where: short stacking energy: -176.133 Base-Backbone interact. energy: 0.816 local terms energy: -227.782947 where: bonds (distance) C4'-P energy: -55.814 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -58.088 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -48.000 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: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -602.696630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.696630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.096630 (E_RNA) where: Base-Base interactions energy: -336.538 where: short stacking energy: -151.919 Base-Backbone interact. energy: 1.307 local terms energy: -182.866454 where: bonds (distance) C4'-P energy: -47.077 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -25.124 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: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -570.492982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.492982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.492982 (E_RNA) where: Base-Base interactions energy: -311.252 where: short stacking energy: -119.779 Base-Backbone interact. energy: -0.835 local terms energy: -177.405809 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -48.367 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -16.302 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: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1072.451814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.451814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.851814 (E_RNA) where: Base-Base interactions energy: -688.342 where: short stacking energy: -290.967 Base-Backbone interact. energy: -0.400 local terms energy: -290.109108 where: bonds (distance) C4'-P energy: -57.182 bonds (distance) P-C4' energy: -54.656 flat angles C4'-P-C4' energy: -55.581 flat angles P-C4'-P energy: -41.276 tors. eta vs tors. theta energy: -81.415 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: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1032.068039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.068039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.468039 (E_RNA) where: Base-Base interactions energy: -641.161 where: short stacking energy: -269.908 Base-Backbone interact. energy: -0.878 local terms energy: -296.428410 where: bonds (distance) C4'-P energy: -59.629 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -65.691 flat angles P-C4'-P energy: -39.094 tors. eta vs tors. theta energy: -85.222 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: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -996.268530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.268530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.668530 (E_RNA) where: Base-Base interactions energy: -611.862 where: short stacking energy: -264.128 Base-Backbone interact. energy: -0.508 local terms energy: -290.298292 where: bonds (distance) C4'-P energy: -55.624 bonds (distance) P-C4' energy: -51.006 flat angles C4'-P-C4' energy: -62.655 flat angles P-C4'-P energy: -41.896 tors. eta vs tors. theta energy: -79.118 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: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -893.970399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.970399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.970399 (E_RNA) where: Base-Base interactions energy: -532.982 where: short stacking energy: -234.835 Base-Backbone interact. energy: -0.285 local terms energy: -270.704109 where: bonds (distance) C4'-P energy: -50.853 bonds (distance) P-C4' energy: -55.173 flat angles C4'-P-C4' energy: -58.698 flat angles P-C4'-P energy: -41.535 tors. eta vs tors. theta energy: -64.445 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: 109 Temperature: 1.100000 Total energy: -917.959890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.959890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.959890 (E_RNA) where: Base-Base interactions energy: -549.603 where: short stacking energy: -237.938 Base-Backbone interact. energy: -2.238 local terms energy: -276.119325 where: bonds (distance) C4'-P energy: -54.728 bonds (distance) P-C4' energy: -56.455 flat angles C4'-P-C4' energy: -56.665 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -74.972 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: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -880.407908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.407908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.607908 (E_RNA) where: Base-Base interactions energy: -536.045 where: short stacking energy: -257.648 Base-Backbone interact. energy: 2.841 local terms energy: -255.403835 where: bonds (distance) C4'-P energy: -46.629 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -48.315 flat angles P-C4'-P energy: -39.257 tors. eta vs tors. theta energy: -76.452 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: 7, replica: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -688.385140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.385140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.185140 (E_RNA) where: Base-Base interactions energy: -395.241 where: short stacking energy: -177.721 Base-Backbone interact. energy: -0.060 local terms energy: -204.884465 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -48.995 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -34.830 tors. eta vs tors. theta energy: -38.895 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: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -676.176784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.176784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.976784 (E_RNA) where: Base-Base interactions energy: -382.849 where: short stacking energy: -154.598 Base-Backbone interact. energy: -0.793 local terms energy: -204.334204 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -54.599 flat angles C4'-P-C4' energy: -49.982 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -33.395 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: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -579.635064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.635064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.035064 (E_RNA) where: Base-Base interactions energy: -326.279 where: short stacking energy: -159.478 Base-Backbone interact. energy: 0.244 local terms energy: -160.000251 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -37.540 flat angles C4'-P-C4' energy: -40.098 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -27.498 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: 109 Temperature: 1.350000 Total energy: -546.554953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.554953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.754953 (E_RNA) where: Base-Base interactions energy: -302.946 where: short stacking energy: -131.381 Base-Backbone interact. energy: -1.719 local terms energy: -177.090774 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -47.062 flat angles C4'-P-C4' energy: -46.238 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -25.959 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: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1059.224784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.224784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.424784 (E_RNA) where: Base-Base interactions energy: -676.674 where: short stacking energy: -270.527 Base-Backbone interact. energy: -1.452 local terms energy: -289.298635 where: bonds (distance) C4'-P energy: -54.896 bonds (distance) P-C4' energy: -57.897 flat angles C4'-P-C4' energy: -57.890 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -81.275 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: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1012.443163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.443163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.843163 (E_RNA) where: Base-Base interactions energy: -644.298 where: short stacking energy: -266.151 Base-Backbone interact. energy: -1.186 local terms energy: -273.358464 where: bonds (distance) C4'-P energy: -52.534 bonds (distance) P-C4' energy: -48.044 flat angles C4'-P-C4' energy: -61.306 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -80.744 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: 3, replica: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1004.256980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.256980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.256980 (E_RNA) where: Base-Base interactions energy: -630.554 where: short stacking energy: -259.041 Base-Backbone interact. energy: -1.072 local terms energy: -282.630726 where: bonds (distance) C4'-P energy: -53.018 bonds (distance) P-C4' energy: -48.994 flat angles C4'-P-C4' energy: -56.659 flat angles P-C4'-P energy: -47.323 tors. eta vs tors. theta energy: -76.635 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: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -905.415998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.415998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.815998 (E_RNA) where: Base-Base interactions energy: -554.553 where: short stacking energy: -237.909 Base-Backbone interact. energy: -0.648 local terms energy: -256.615881 where: bonds (distance) C4'-P energy: -55.521 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -60.377 flat angles P-C4'-P energy: -37.247 tors. eta vs tors. theta energy: -68.162 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: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -897.696141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.696141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.096141 (E_RNA) where: Base-Base interactions energy: -538.630 where: short stacking energy: -224.668 Base-Backbone interact. energy: -1.763 local terms energy: -263.702818 where: bonds (distance) C4'-P energy: -51.802 bonds (distance) P-C4' energy: -50.631 flat angles C4'-P-C4' energy: -58.555 flat angles P-C4'-P energy: -37.353 tors. eta vs tors. theta energy: -65.362 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: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -866.829065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.829065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.229065 (E_RNA) where: Base-Base interactions energy: -517.013 where: short stacking energy: -236.425 Base-Backbone interact. energy: -0.586 local terms energy: -264.629818 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -55.307 flat angles C4'-P-C4' energy: -60.607 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -69.151 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: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -702.429084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.429084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.629084 (E_RNA) where: Base-Base interactions energy: -391.069 where: short stacking energy: -177.222 Base-Backbone interact. energy: -0.071 local terms energy: -219.489311 where: bonds (distance) C4'-P energy: -48.706 bonds (distance) P-C4' energy: -46.596 flat angles C4'-P-C4' energy: -54.558 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -40.533 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: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -677.284983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.284983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.684983 (E_RNA) where: Base-Base interactions energy: -384.081 where: short stacking energy: -159.934 Base-Backbone interact. energy: 3.409 local terms energy: -203.013343 where: bonds (distance) C4'-P energy: -49.951 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -48.661 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -33.408 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: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -601.428914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.428914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.428914 (E_RNA) where: Base-Base interactions energy: -312.152 where: short stacking energy: -135.005 Base-Backbone interact. energy: -2.100 local terms energy: -197.177435 where: bonds (distance) C4'-P energy: -56.511 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -27.159 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: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -556.559066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.559066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.759066 (E_RNA) where: Base-Base interactions energy: -322.002 where: short stacking energy: -113.136 Base-Backbone interact. energy: 0.415 local terms energy: -170.172261 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -47.817 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -22.797 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: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1062.599217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.599217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.799217 (E_RNA) where: Base-Base interactions energy: -680.850 where: short stacking energy: -281.951 Base-Backbone interact. energy: -2.535 local terms energy: -287.413879 where: bonds (distance) C4'-P energy: -52.054 bonds (distance) P-C4' energy: -53.301 flat angles C4'-P-C4' energy: -60.149 flat angles P-C4'-P energy: -36.744 tors. eta vs tors. theta energy: -85.167 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: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1009.051187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.051187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.251187 (E_RNA) where: Base-Base interactions energy: -638.872 where: short stacking energy: -260.816 Base-Backbone interact. energy: -0.836 local terms energy: -277.543451 where: bonds (distance) C4'-P energy: -49.115 bonds (distance) P-C4' energy: -49.553 flat angles C4'-P-C4' energy: -59.185 flat angles P-C4'-P energy: -39.702 tors. eta vs tors. theta energy: -79.989 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: 3, replica: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -990.238123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.238123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.638123 (E_RNA) where: Base-Base interactions energy: -615.851 where: short stacking energy: -271.031 Base-Backbone interact. energy: -0.832 local terms energy: -279.954333 where: bonds (distance) C4'-P energy: -57.825 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -57.884 flat angles P-C4'-P energy: -40.038 tors. eta vs tors. theta energy: -81.599 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: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -929.432537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.432537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.632537 (E_RNA) where: Base-Base interactions energy: -561.913 where: short stacking energy: -250.032 Base-Backbone interact. energy: -0.241 local terms energy: -275.479102 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -53.957 flat angles C4'-P-C4' energy: -59.023 flat angles P-C4'-P energy: -37.755 tors. eta vs tors. theta energy: -77.843 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: 5, replica: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -893.790062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.790062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.190062 (E_RNA) where: Base-Base interactions energy: -546.800 where: short stacking energy: -237.663 Base-Backbone interact. energy: -1.696 local terms energy: -251.693454 where: bonds (distance) C4'-P energy: -45.665 bonds (distance) P-C4' energy: -50.189 flat angles C4'-P-C4' energy: -55.259 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -68.148 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: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -865.068366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.068366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.468366 (E_RNA) where: Base-Base interactions energy: -532.874 where: short stacking energy: -214.240 Base-Backbone interact. energy: -0.721 local terms energy: -237.873253 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -36.077 flat angles C4'-P-C4' energy: -54.342 flat angles P-C4'-P energy: -40.447 tors. eta vs tors. theta energy: -65.747 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: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -718.784154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.784154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.984154 (E_RNA) where: Base-Base interactions energy: -398.152 where: short stacking energy: -180.500 Base-Backbone interact. energy: 0.628 local terms energy: -229.460482 where: bonds (distance) C4'-P energy: -47.271 bonds (distance) P-C4' energy: -50.055 flat angles C4'-P-C4' energy: -49.878 flat angles P-C4'-P energy: -34.241 tors. eta vs tors. theta energy: -48.016 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: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -667.839577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.839577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.639577 (E_RNA) where: Base-Base interactions energy: -353.602 where: short stacking energy: -160.379 Base-Backbone interact. energy: -1.990 local terms energy: -224.046890 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -49.613 flat angles C4'-P-C4' energy: -43.763 flat angles P-C4'-P energy: -44.594 tors. eta vs tors. theta energy: -42.271 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: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -596.352793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.352793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.752793 (E_RNA) where: Base-Base interactions energy: -336.915 where: short stacking energy: -142.532 Base-Backbone interact. energy: 1.375 local terms energy: -167.212910 where: bonds (distance) C4'-P energy: -40.452 bonds (distance) P-C4' energy: -38.799 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -15.452 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: 111 Temperature: 1.350000 Total energy: -561.339487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.339487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.339487 (E_RNA) where: Base-Base interactions energy: -303.792 where: short stacking energy: -131.628 Base-Backbone interact. energy: 2.091 local terms energy: -187.638044 where: bonds (distance) C4'-P energy: -41.807 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -43.134 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -34.175 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: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1058.453226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.453226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.853226 (E_RNA) where: Base-Base interactions energy: -661.486 where: short stacking energy: -287.696 Base-Backbone interact. energy: -0.322 local terms energy: -303.045335 where: bonds (distance) C4'-P energy: -54.076 bonds (distance) P-C4' energy: -57.778 flat angles C4'-P-C4' energy: -60.529 flat angles P-C4'-P energy: -45.011 tors. eta vs tors. theta energy: -85.651 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: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1004.514675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.514675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.914675 (E_RNA) where: Base-Base interactions energy: -619.338 where: short stacking energy: -258.191 Base-Backbone interact. energy: -1.439 local terms energy: -290.137625 where: bonds (distance) C4'-P energy: -52.421 bonds (distance) P-C4' energy: -55.801 flat angles C4'-P-C4' energy: -62.872 flat angles P-C4'-P energy: -44.899 tors. eta vs tors. theta energy: -74.145 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: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1008.036430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.036430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.236430 (E_RNA) where: Base-Base interactions energy: -628.749 where: short stacking energy: -284.508 Base-Backbone interact. energy: 0.671 local terms energy: -288.158115 where: bonds (distance) C4'-P energy: -46.165 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -60.776 flat angles P-C4'-P energy: -42.907 tors. eta vs tors. theta energy: -90.668 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: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -929.341915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.341915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.741915 (E_RNA) where: Base-Base interactions energy: -561.130 where: short stacking energy: -248.117 Base-Backbone interact. energy: -0.953 local terms energy: -273.658453 where: bonds (distance) C4'-P energy: -56.080 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -54.008 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -79.323 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: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -888.157458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.157458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.557458 (E_RNA) where: Base-Base interactions energy: -537.723 where: short stacking energy: -233.548 Base-Backbone interact. energy: 1.215 local terms energy: -258.049873 where: bonds (distance) C4'-P energy: -45.938 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -57.037 flat angles P-C4'-P energy: -39.921 tors. eta vs tors. theta energy: -69.259 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: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -866.108067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.108067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.708067 (E_RNA) where: Base-Base interactions energy: -545.837 where: short stacking energy: -230.426 Base-Backbone interact. energy: -0.802 local terms energy: -233.068947 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -51.817 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -67.140 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: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -677.810757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.810757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.010757 (E_RNA) where: Base-Base interactions energy: -382.265 where: short stacking energy: -142.859 Base-Backbone interact. energy: -0.916 local terms energy: -202.830709 where: bonds (distance) C4'-P energy: -49.043 bonds (distance) P-C4' energy: -51.802 flat angles C4'-P-C4' energy: -45.956 flat angles P-C4'-P energy: -32.549 tors. eta vs tors. theta energy: -23.481 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: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -669.408970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.408970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.408970 (E_RNA) where: Base-Base interactions energy: -373.270 where: short stacking energy: -172.137 Base-Backbone interact. energy: 2.962 local terms energy: -209.100614 where: bonds (distance) C4'-P energy: -51.338 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -48.396 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -38.060 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: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -607.839761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.839761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.239761 (E_RNA) where: Base-Base interactions energy: -315.950 where: short stacking energy: -143.258 Base-Backbone interact. energy: 0.894 local terms energy: -199.184261 where: bonds (distance) C4'-P energy: -43.085 bonds (distance) P-C4' energy: -54.423 flat angles C4'-P-C4' energy: -45.961 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -34.046 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: 112 Temperature: 1.350000 Total energy: -557.078647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.078647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.078647 (E_RNA) where: Base-Base interactions energy: -305.773 where: short stacking energy: -132.267 Base-Backbone interact. energy: -0.113 local terms energy: -188.192022 where: bonds (distance) C4'-P energy: -33.682 bonds (distance) P-C4' energy: -45.307 flat angles C4'-P-C4' energy: -54.294 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -33.010 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: 113 Temperature: 0.900000 Total energy: -1050.062959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.062959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.262959 (E_RNA) where: Base-Base interactions energy: -668.110 where: short stacking energy: -282.549 Base-Backbone interact. energy: -1.212 local terms energy: -288.940095 where: bonds (distance) C4'-P energy: -46.544 bonds (distance) P-C4' energy: -57.665 flat angles C4'-P-C4' energy: -54.227 flat angles P-C4'-P energy: -44.575 tors. eta vs tors. theta energy: -85.930 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: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1045.745490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.745490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.145490 (E_RNA) where: Base-Base interactions energy: -648.993 where: short stacking energy: -294.299 Base-Backbone interact. energy: -0.278 local terms energy: -302.874263 where: bonds (distance) C4'-P energy: -56.648 bonds (distance) P-C4' energy: -48.307 flat angles C4'-P-C4' energy: -61.176 flat angles P-C4'-P energy: -44.844 tors. eta vs tors. theta energy: -91.900 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: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1003.550560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.550560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.950560 (E_RNA) where: Base-Base interactions energy: -630.017 where: short stacking energy: -273.473 Base-Backbone interact. energy: -0.763 local terms energy: -279.170684 where: bonds (distance) C4'-P energy: -50.493 bonds (distance) P-C4' energy: -52.804 flat angles C4'-P-C4' energy: -59.536 flat angles P-C4'-P energy: -37.175 tors. eta vs tors. theta energy: -79.162 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: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -909.404162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.404162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.404162 (E_RNA) where: Base-Base interactions energy: -532.443 where: short stacking energy: -226.753 Base-Backbone interact. energy: -0.995 local terms energy: -285.966009 where: bonds (distance) C4'-P energy: -56.326 bonds (distance) P-C4' energy: -62.154 flat angles C4'-P-C4' energy: -61.443 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -72.551 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: 113 Temperature: 1.100000 Total energy: -935.443674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.443674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.643674 (E_RNA) where: Base-Base interactions energy: -560.980 where: short stacking energy: -263.297 Base-Backbone interact. energy: -1.875 local terms energy: -280.788353 where: bonds (distance) C4'-P energy: -51.625 bonds (distance) P-C4' energy: -41.868 flat angles C4'-P-C4' energy: -61.405 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -91.877 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: 6, replica: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -887.618257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.618257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.018257 (E_RNA) where: Base-Base interactions energy: -529.262 where: short stacking energy: -246.123 Base-Backbone interact. energy: -0.006 local terms energy: -264.749824 where: bonds (distance) C4'-P energy: -47.423 bonds (distance) P-C4' energy: -48.927 flat angles C4'-P-C4' energy: -62.033 flat angles P-C4'-P energy: -38.265 tors. eta vs tors. theta energy: -68.101 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: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -688.988860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.988860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.388860 (E_RNA) where: Base-Base interactions energy: -395.864 where: short stacking energy: -170.828 Base-Backbone interact. energy: -1.005 local terms energy: -198.520283 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -51.945 flat angles C4'-P-C4' energy: -45.385 flat angles P-C4'-P energy: -34.221 tors. eta vs tors. theta energy: -31.493 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: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -632.747093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.747093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.147093 (E_RNA) where: Base-Base interactions energy: -333.835 where: short stacking energy: -129.330 Base-Backbone interact. energy: 3.232 local terms energy: -208.543962 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -51.728 flat angles C4'-P-C4' energy: -43.821 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -30.637 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: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -611.421708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.421708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.621708 (E_RNA) where: Base-Base interactions energy: -323.919 where: short stacking energy: -138.710 Base-Backbone interact. energy: -0.866 local terms energy: -194.836534 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -52.319 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -33.318 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: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -600.559549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.559549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.759549 (E_RNA) where: Base-Base interactions energy: -329.252 where: short stacking energy: -150.529 Base-Backbone interact. energy: 0.964 local terms energy: -198.471537 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -40.357 flat angles C4'-P-C4' energy: -46.901 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -39.902 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: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1069.051145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.051145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.851145 (E_RNA) where: Base-Base interactions energy: -671.135 where: short stacking energy: -299.388 Base-Backbone interact. energy: 0.258 local terms energy: -309.973609 where: bonds (distance) C4'-P energy: -55.249 bonds (distance) P-C4' energy: -57.586 flat angles C4'-P-C4' energy: -57.610 flat angles P-C4'-P energy: -43.842 tors. eta vs tors. theta energy: -95.686 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: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1055.848557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.848557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.048557 (E_RNA) where: Base-Base interactions energy: -667.395 where: short stacking energy: -286.805 Base-Backbone interact. energy: -0.169 local terms energy: -296.484747 where: bonds (distance) C4'-P energy: -51.898 bonds (distance) P-C4' energy: -53.599 flat angles C4'-P-C4' energy: -59.831 flat angles P-C4'-P energy: -44.975 tors. eta vs tors. theta energy: -86.181 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: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -985.982249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.982249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.182249 (E_RNA) where: Base-Base interactions energy: -613.102 where: short stacking energy: -263.680 Base-Backbone interact. energy: -0.932 local terms energy: -280.148339 where: bonds (distance) C4'-P energy: -49.554 bonds (distance) P-C4' energy: -55.130 flat angles C4'-P-C4' energy: -63.981 flat angles P-C4'-P energy: -37.849 tors. eta vs tors. theta energy: -73.634 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: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -912.710030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.710030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.710030 (E_RNA) where: Base-Base interactions energy: -555.664 where: short stacking energy: -254.781 Base-Backbone interact. energy: -0.021 local terms energy: -267.025427 where: bonds (distance) C4'-P energy: -50.504 bonds (distance) P-C4' energy: -42.393 flat angles C4'-P-C4' energy: -57.885 flat angles P-C4'-P energy: -41.905 tors. eta vs tors. theta energy: -74.339 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: 114 Temperature: 1.100000 Total energy: -914.769223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.769223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.169223 (E_RNA) where: Base-Base interactions energy: -558.386 where: short stacking energy: -260.175 Base-Backbone interact. energy: -0.164 local terms energy: -262.619705 where: bonds (distance) C4'-P energy: -43.485 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -53.818 flat angles P-C4'-P energy: -36.965 tors. eta vs tors. theta energy: -85.072 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: 6, replica: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -857.514081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.514081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.314081 (E_RNA) where: Base-Base interactions energy: -524.542 where: short stacking energy: -220.026 Base-Backbone interact. energy: -0.152 local terms energy: -244.620990 where: bonds (distance) C4'-P energy: -45.895 bonds (distance) P-C4' energy: -50.060 flat angles C4'-P-C4' energy: -47.360 flat angles P-C4'-P energy: -39.444 tors. eta vs tors. theta energy: -61.861 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: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -695.659612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.659612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.659612 (E_RNA) where: Base-Base interactions energy: -383.571 where: short stacking energy: -168.368 Base-Backbone interact. energy: -0.765 local terms energy: -221.323384 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -54.399 flat angles C4'-P-C4' energy: -48.126 flat angles P-C4'-P energy: -40.738 tors. eta vs tors. theta energy: -39.059 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: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -671.965059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.965059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.165059 (E_RNA) where: Base-Base interactions energy: -370.959 where: short stacking energy: -166.884 Base-Backbone interact. energy: -0.219 local terms energy: -208.987253 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -50.562 flat angles P-C4'-P energy: -33.862 tors. eta vs tors. theta energy: -35.608 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: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -627.595585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.595585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.995585 (E_RNA) where: Base-Base interactions energy: -346.954 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.256 local terms energy: -204.785548 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -56.463 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -43.055 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: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -603.217077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.217077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.217077 (E_RNA) where: Base-Base interactions energy: -326.213 where: short stacking energy: -136.595 Base-Backbone interact. energy: -0.451 local terms energy: -186.553206 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -57.975 flat angles C4'-P-C4' energy: -36.864 flat angles P-C4'-P energy: -36.639 tors. eta vs tors. theta energy: -26.744 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: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1062.210465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.210465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.410465 (E_RNA) where: Base-Base interactions energy: -653.261 where: short stacking energy: -304.872 Base-Backbone interact. energy: 0.235 local terms energy: -317.384739 where: bonds (distance) C4'-P energy: -52.660 bonds (distance) P-C4' energy: -60.451 flat angles C4'-P-C4' energy: -64.172 flat angles P-C4'-P energy: -43.703 tors. eta vs tors. theta energy: -96.399 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: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1033.650483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.650483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.050483 (E_RNA) where: Base-Base interactions energy: -648.821 where: short stacking energy: -282.011 Base-Backbone interact. energy: -1.047 local terms energy: -290.181984 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -58.284 flat angles C4'-P-C4' energy: -68.347 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -85.593 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: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -990.356964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.356964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.756964 (E_RNA) where: Base-Base interactions energy: -640.058 where: short stacking energy: -273.161 Base-Backbone interact. energy: 2.903 local terms energy: -259.601909 where: bonds (distance) C4'-P energy: -59.146 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -58.922 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -72.159 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: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -933.708364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.708364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.708364 (E_RNA) where: Base-Base interactions energy: -567.448 where: short stacking energy: -260.386 Base-Backbone interact. energy: -0.155 local terms energy: -276.104905 where: bonds (distance) C4'-P energy: -51.858 bonds (distance) P-C4' energy: -52.979 flat angles C4'-P-C4' energy: -51.200 flat angles P-C4'-P energy: -32.704 tors. eta vs tors. theta energy: -87.364 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: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -881.036770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.036770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.836770 (E_RNA) where: Base-Base interactions energy: -546.626 where: short stacking energy: -233.725 Base-Backbone interact. energy: -0.070 local terms energy: -246.140928 where: bonds (distance) C4'-P energy: -40.246 bonds (distance) P-C4' energy: -59.487 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -64.321 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: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -877.083107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.083107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.283107 (E_RNA) where: Base-Base interactions energy: -528.283 where: short stacking energy: -231.817 Base-Backbone interact. energy: 1.017 local terms energy: -258.017074 where: bonds (distance) C4'-P energy: -37.920 bonds (distance) P-C4' energy: -53.761 flat angles C4'-P-C4' energy: -60.575 flat angles P-C4'-P energy: -37.355 tors. eta vs tors. theta energy: -68.407 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: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -666.951346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.951346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.951346 (E_RNA) where: Base-Base interactions energy: -363.219 where: short stacking energy: -162.866 Base-Backbone interact. energy: -0.233 local terms energy: -213.498917 where: bonds (distance) C4'-P energy: -41.246 bonds (distance) P-C4' energy: -49.381 flat angles C4'-P-C4' energy: -49.245 flat angles P-C4'-P energy: -38.078 tors. eta vs tors. theta energy: -35.549 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: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -647.479295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.479295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.879295 (E_RNA) where: Base-Base interactions energy: -356.305 where: short stacking energy: -153.106 Base-Backbone interact. energy: -0.333 local terms energy: -206.241090 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -44.812 flat angles P-C4'-P energy: -35.031 tors. eta vs tors. theta energy: -38.857 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: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -644.435885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.435885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.635885 (E_RNA) where: Base-Base interactions energy: -367.534 where: short stacking energy: -150.327 Base-Backbone interact. energy: 3.209 local terms energy: -188.310969 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -50.108 flat angles C4'-P-C4' energy: -53.243 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -33.127 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: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -601.415599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.415599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.615599 (E_RNA) where: Base-Base interactions energy: -327.070 where: short stacking energy: -140.924 Base-Backbone interact. energy: -1.402 local terms energy: -181.143794 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -39.487 flat angles C4'-P-C4' energy: -37.392 flat angles P-C4'-P energy: -32.171 tors. eta vs tors. theta energy: -31.827 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: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1056.477505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.477505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.877505 (E_RNA) where: Base-Base interactions energy: -650.974 where: short stacking energy: -299.017 Base-Backbone interact. energy: -0.238 local terms energy: -311.666072 where: bonds (distance) C4'-P energy: -61.190 bonds (distance) P-C4' energy: -60.165 flat angles C4'-P-C4' energy: -56.907 flat angles P-C4'-P energy: -39.271 tors. eta vs tors. theta energy: -94.133 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: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1021.236946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.236946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.636946 (E_RNA) where: Base-Base interactions energy: -646.868 where: short stacking energy: -286.489 Base-Backbone interact. energy: -1.451 local terms energy: -279.318094 where: bonds (distance) C4'-P energy: -47.688 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -59.195 flat angles P-C4'-P energy: -43.072 tors. eta vs tors. theta energy: -81.742 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: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1002.437954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.437954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.637954 (E_RNA) where: Base-Base interactions energy: -635.231 where: short stacking energy: -255.080 Base-Backbone interact. energy: -0.929 local terms energy: -274.478666 where: bonds (distance) C4'-P energy: -52.155 bonds (distance) P-C4' energy: -53.421 flat angles C4'-P-C4' energy: -54.688 flat angles P-C4'-P energy: -41.629 tors. eta vs tors. theta energy: -72.585 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: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -919.903283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.903283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.303283 (E_RNA) where: Base-Base interactions energy: -562.669 where: short stacking energy: -257.773 Base-Backbone interact. energy: -0.672 local terms energy: -262.962870 where: bonds (distance) C4'-P energy: -49.140 bonds (distance) P-C4' energy: -45.828 flat angles C4'-P-C4' energy: -53.304 flat angles P-C4'-P energy: -38.851 tors. eta vs tors. theta energy: -75.840 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: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -890.207411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.207411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.807411 (E_RNA) where: Base-Base interactions energy: -550.465 where: short stacking energy: -239.387 Base-Backbone interact. energy: -0.612 local terms energy: -252.730643 where: bonds (distance) C4'-P energy: -50.845 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -43.282 tors. eta vs tors. theta energy: -63.254 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: 6, replica: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -871.542098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.542098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.942098 (E_RNA) where: Base-Base interactions energy: -525.916 where: short stacking energy: -233.495 Base-Backbone interact. energy: -0.671 local terms energy: -251.355436 where: bonds (distance) C4'-P energy: -54.594 bonds (distance) P-C4' energy: -43.487 flat angles C4'-P-C4' energy: -51.923 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -75.046 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: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -726.782466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.782466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.982466 (E_RNA) where: Base-Base interactions energy: -421.808 where: short stacking energy: -175.332 Base-Backbone interact. energy: -1.586 local terms energy: -211.588289 where: bonds (distance) C4'-P energy: -46.779 bonds (distance) P-C4' energy: -51.423 flat angles C4'-P-C4' energy: -52.856 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -39.110 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: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -640.577443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.577443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.377443 (E_RNA) where: Base-Base interactions energy: -381.333 where: short stacking energy: -169.689 Base-Backbone interact. energy: 0.308 local terms energy: -180.353151 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -46.238 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -38.723 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: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -629.619952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.619952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.819952 (E_RNA) where: Base-Base interactions energy: -346.822 where: short stacking energy: -148.493 Base-Backbone interact. energy: 1.442 local terms energy: -192.440402 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -37.005 tors. eta vs tors. theta energy: -26.239 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: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -566.778239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.778239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.178239 (E_RNA) where: Base-Base interactions energy: -291.340 where: short stacking energy: -127.725 Base-Backbone interact. energy: -0.740 local terms energy: -181.098240 where: bonds (distance) C4'-P energy: -51.084 bonds (distance) P-C4' energy: -56.038 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -16.099 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: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1052.026981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.026981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.426981 (E_RNA) where: Base-Base interactions energy: -646.693 where: short stacking energy: -295.628 Base-Backbone interact. energy: -0.769 local terms energy: -310.964094 where: bonds (distance) C4'-P energy: -54.785 bonds (distance) P-C4' energy: -56.365 flat angles C4'-P-C4' energy: -58.651 flat angles P-C4'-P energy: -49.100 tors. eta vs tors. theta energy: -92.063 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: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1030.557073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.557073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.957073 (E_RNA) where: Base-Base interactions energy: -642.496 where: short stacking energy: -281.927 Base-Backbone interact. energy: -0.663 local terms energy: -293.797629 where: bonds (distance) C4'-P energy: -58.339 bonds (distance) P-C4' energy: -56.476 flat angles C4'-P-C4' energy: -59.531 flat angles P-C4'-P energy: -37.349 tors. eta vs tors. theta energy: -82.102 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: 3, replica: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1011.428873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.428873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.628873 (E_RNA) where: Base-Base interactions energy: -634.120 where: short stacking energy: -251.516 Base-Backbone interact. energy: -1.053 local terms energy: -284.456029 where: bonds (distance) C4'-P energy: -55.439 bonds (distance) P-C4' energy: -53.008 flat angles C4'-P-C4' energy: -64.121 flat angles P-C4'-P energy: -42.535 tors. eta vs tors. theta energy: -69.353 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: 4, replica: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -901.691583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.691583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.491583 (E_RNA) where: Base-Base interactions energy: -548.449 where: short stacking energy: -234.301 Base-Backbone interact. energy: -1.011 local terms energy: -264.031217 where: bonds (distance) C4'-P energy: -54.628 bonds (distance) P-C4' energy: -54.904 flat angles C4'-P-C4' energy: -56.660 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -62.578 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: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -906.332970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.332970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.132970 (E_RNA) where: Base-Base interactions energy: -553.672 where: short stacking energy: -238.476 Base-Backbone interact. energy: -1.057 local terms energy: -263.404220 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -57.866 flat angles C4'-P-C4' energy: -53.298 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -71.205 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: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -885.404502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.404502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.604502 (E_RNA) where: Base-Base interactions energy: -537.080 where: short stacking energy: -233.631 Base-Backbone interact. energy: -1.174 local terms energy: -255.349769 where: bonds (distance) C4'-P energy: -49.029 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -53.749 flat angles P-C4'-P energy: -37.751 tors. eta vs tors. theta energy: -70.031 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: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -695.148764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.148764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.548764 (E_RNA) where: Base-Base interactions energy: -389.572 where: short stacking energy: -161.425 Base-Backbone interact. energy: 3.495 local terms energy: -215.472403 where: bonds (distance) C4'-P energy: -51.821 bonds (distance) P-C4' energy: -56.751 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -40.810 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: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -638.562916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.562916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.962916 (E_RNA) where: Base-Base interactions energy: -356.304 where: short stacking energy: -146.556 Base-Backbone interact. energy: 5.495 local terms energy: -203.154383 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -57.561 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -29.649 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: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -664.906090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.906090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.306090 (E_RNA) where: Base-Base interactions energy: -383.918 where: short stacking energy: -165.072 Base-Backbone interact. energy: 4.322 local terms energy: -191.710256 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -51.949 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -39.334 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: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -595.992676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.992676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.992676 (E_RNA) where: Base-Base interactions energy: -325.559 where: short stacking energy: -141.525 Base-Backbone interact. energy: -0.909 local terms energy: -179.524968 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -34.686 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -39.316 tors. eta vs tors. theta energy: -27.554 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: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1047.792651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.792651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.792651 (E_RNA) where: Base-Base interactions energy: -652.197 where: short stacking energy: -281.156 Base-Backbone interact. energy: -0.227 local terms energy: -305.368642 where: bonds (distance) C4'-P energy: -57.848 bonds (distance) P-C4' energy: -52.387 flat angles C4'-P-C4' energy: -62.366 flat angles P-C4'-P energy: -47.490 tors. eta vs tors. theta energy: -85.278 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: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1041.725381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.725381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.125381 (E_RNA) where: Base-Base interactions energy: -635.349 where: short stacking energy: -294.576 Base-Backbone interact. energy: 0.178 local terms energy: -312.954068 where: bonds (distance) C4'-P energy: -55.109 bonds (distance) P-C4' energy: -52.914 flat angles C4'-P-C4' energy: -61.336 flat angles P-C4'-P energy: -49.020 tors. eta vs tors. theta energy: -94.575 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: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -988.275456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.275456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.675456 (E_RNA) where: Base-Base interactions energy: -616.781 where: short stacking energy: -252.076 Base-Backbone interact. energy: -0.566 local terms energy: -277.327976 where: bonds (distance) C4'-P energy: -53.736 bonds (distance) P-C4' energy: -54.200 flat angles C4'-P-C4' energy: -59.842 flat angles P-C4'-P energy: -42.009 tors. eta vs tors. theta energy: -67.542 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: 4, replica: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -941.644333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.644333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.844333 (E_RNA) where: Base-Base interactions energy: -581.453 where: short stacking energy: -251.543 Base-Backbone interact. energy: -0.562 local terms energy: -267.829303 where: bonds (distance) C4'-P energy: -50.959 bonds (distance) P-C4' energy: -47.345 flat angles C4'-P-C4' energy: -56.935 flat angles P-C4'-P energy: -43.392 tors. eta vs tors. theta energy: -69.198 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: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -890.776662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.776662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.576662 (E_RNA) where: Base-Base interactions energy: -544.728 where: short stacking energy: -250.949 Base-Backbone interact. energy: -0.936 local terms energy: -256.911931 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -48.401 flat angles C4'-P-C4' energy: -54.182 flat angles P-C4'-P energy: -34.304 tors. eta vs tors. theta energy: -72.894 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: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -827.356917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.356917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.356917 (E_RNA) where: Base-Base interactions energy: -488.620 where: short stacking energy: -215.742 Base-Backbone interact. energy: -0.280 local terms energy: -248.457085 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -52.941 flat angles C4'-P-C4' energy: -51.934 flat angles P-C4'-P energy: -42.665 tors. eta vs tors. theta energy: -61.970 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: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -711.109583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.109583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.309583 (E_RNA) where: Base-Base interactions energy: -391.712 where: short stacking energy: -193.511 Base-Backbone interact. energy: -1.521 local terms energy: -226.076620 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -54.594 flat angles C4'-P-C4' energy: -46.458 flat angles P-C4'-P energy: -37.556 tors. eta vs tors. theta energy: -51.435 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: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -642.611922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.611922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.411922 (E_RNA) where: Base-Base interactions energy: -349.047 where: short stacking energy: -142.192 Base-Backbone interact. energy: 0.552 local terms energy: -205.917163 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -48.595 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -34.344 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: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -580.089217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.089217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.489217 (E_RNA) where: Base-Base interactions energy: -308.878 where: short stacking energy: -138.053 Base-Backbone interact. energy: 0.844 local terms energy: -178.454937 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -47.784 flat angles C4'-P-C4' energy: -43.691 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -21.124 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: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -619.013174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.013174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.013174 (E_RNA) where: Base-Base interactions energy: -336.848 where: short stacking energy: -145.344 Base-Backbone interact. energy: 1.752 local terms energy: -193.917162 where: bonds (distance) C4'-P energy: -49.961 bonds (distance) P-C4' energy: -38.316 flat angles C4'-P-C4' energy: -43.809 flat angles P-C4'-P energy: -36.103 tors. eta vs tors. theta energy: -25.728 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: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1045.845633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.845633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.045633 (E_RNA) where: Base-Base interactions energy: -648.707 where: short stacking energy: -272.374 Base-Backbone interact. energy: -0.426 local terms energy: -304.912518 where: bonds (distance) C4'-P energy: -58.944 bonds (distance) P-C4' energy: -51.489 flat angles C4'-P-C4' energy: -66.666 flat angles P-C4'-P energy: -42.187 tors. eta vs tors. theta energy: -85.626 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: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1040.432766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.432766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.832766 (E_RNA) where: Base-Base interactions energy: -647.994 where: short stacking energy: -293.192 Base-Backbone interact. energy: 0.190 local terms energy: -299.028833 where: bonds (distance) C4'-P energy: -55.620 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -57.415 flat angles P-C4'-P energy: -46.172 tors. eta vs tors. theta energy: -89.856 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: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -979.858752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.858752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.658752 (E_RNA) where: Base-Base interactions energy: -623.027 where: short stacking energy: -251.022 Base-Backbone interact. energy: -0.826 local terms energy: -267.805752 where: bonds (distance) C4'-P energy: -49.548 bonds (distance) P-C4' energy: -55.503 flat angles C4'-P-C4' energy: -64.255 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -65.327 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: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -935.255292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.255292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.455292 (E_RNA) where: Base-Base interactions energy: -567.361 where: short stacking energy: -251.126 Base-Backbone interact. energy: 1.781 local terms energy: -277.875205 where: bonds (distance) C4'-P energy: -46.650 bonds (distance) P-C4' energy: -53.538 flat angles C4'-P-C4' energy: -59.790 flat angles P-C4'-P energy: -41.778 tors. eta vs tors. theta energy: -76.119 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: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -921.575916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.575916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.975916 (E_RNA) where: Base-Base interactions energy: -561.370 where: short stacking energy: -254.288 Base-Backbone interact. energy: 0.621 local terms energy: -267.226237 where: bonds (distance) C4'-P energy: -48.120 bonds (distance) P-C4' energy: -42.747 flat angles C4'-P-C4' energy: -56.607 flat angles P-C4'-P energy: -40.243 tors. eta vs tors. theta energy: -79.510 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: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -867.319434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.319434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.719434 (E_RNA) where: Base-Base interactions energy: -518.697 where: short stacking energy: -225.065 Base-Backbone interact. energy: -0.310 local terms energy: -254.712780 where: bonds (distance) C4'-P energy: -44.311 bonds (distance) P-C4' energy: -45.793 flat angles C4'-P-C4' energy: -55.433 flat angles P-C4'-P energy: -36.495 tors. eta vs tors. theta energy: -72.682 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: 7, replica: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -703.523858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.523858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.723858 (E_RNA) where: Base-Base interactions energy: -401.659 where: short stacking energy: -175.344 Base-Backbone interact. energy: 1.448 local terms energy: -211.512061 where: bonds (distance) C4'-P energy: -48.318 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -50.620 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -38.128 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: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -650.203037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.203037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.203037 (E_RNA) where: Base-Base interactions energy: -364.297 where: short stacking energy: -168.585 Base-Backbone interact. energy: 1.074 local terms energy: -196.979345 where: bonds (distance) C4'-P energy: -46.494 bonds (distance) P-C4' energy: -46.003 flat angles C4'-P-C4' energy: -48.935 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -35.990 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: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -595.136486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.136486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.136486 (E_RNA) where: Base-Base interactions energy: -317.804 where: short stacking energy: -144.148 Base-Backbone interact. energy: -0.028 local terms energy: -187.304198 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -48.782 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -25.500 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: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -637.996977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.996977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.196977 (E_RNA) where: Base-Base interactions energy: -359.504 where: short stacking energy: -158.316 Base-Backbone interact. energy: -0.658 local terms energy: -186.035545 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -49.123 flat angles C4'-P-C4' energy: -45.565 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -34.970 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: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1055.377193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.377193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.777193 (E_RNA) where: Base-Base interactions energy: -663.060 where: short stacking energy: -284.988 Base-Backbone interact. energy: -1.900 local terms energy: -296.817147 where: bonds (distance) C4'-P energy: -49.280 bonds (distance) P-C4' energy: -57.289 flat angles C4'-P-C4' energy: -64.591 flat angles P-C4'-P energy: -45.069 tors. eta vs tors. theta energy: -80.588 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: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1014.640388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.640388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.640388 (E_RNA) where: Base-Base interactions energy: -625.582 where: short stacking energy: -297.406 Base-Backbone interact. energy: -0.112 local terms energy: -298.945831 where: bonds (distance) C4'-P energy: -53.098 bonds (distance) P-C4' energy: -48.104 flat angles C4'-P-C4' energy: -61.667 flat angles P-C4'-P energy: -41.157 tors. eta vs tors. theta energy: -94.920 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: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -990.170188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.170188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.370188 (E_RNA) where: Base-Base interactions energy: -626.863 where: short stacking energy: -260.411 Base-Backbone interact. energy: 0.529 local terms energy: -272.036211 where: bonds (distance) C4'-P energy: -44.225 bonds (distance) P-C4' energy: -50.745 flat angles C4'-P-C4' energy: -60.826 flat angles P-C4'-P energy: -38.592 tors. eta vs tors. theta energy: -77.648 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: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -953.964079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.964079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.964079 (E_RNA) where: Base-Base interactions energy: -597.792 where: short stacking energy: -248.766 Base-Backbone interact. energy: 1.797 local terms energy: -267.969227 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -53.593 flat angles C4'-P-C4' energy: -52.315 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -79.527 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: 120 Temperature: 1.100000 Total energy: -902.411212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.411212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.611212 (E_RNA) where: Base-Base interactions energy: -561.579 where: short stacking energy: -255.303 Base-Backbone interact. energy: 2.306 local terms energy: -251.338194 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -37.574 flat angles C4'-P-C4' energy: -53.272 flat angles P-C4'-P energy: -39.879 tors. eta vs tors. theta energy: -79.827 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: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -860.399627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.399627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.599627 (E_RNA) where: Base-Base interactions energy: -519.383 where: short stacking energy: -229.163 Base-Backbone interact. energy: -0.294 local terms energy: -248.922399 where: bonds (distance) C4'-P energy: -34.278 bonds (distance) P-C4' energy: -49.659 flat angles C4'-P-C4' energy: -55.376 flat angles P-C4'-P energy: -40.105 tors. eta vs tors. theta energy: -69.504 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: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -709.105828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.105828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.505828 (E_RNA) where: Base-Base interactions energy: -388.953 where: short stacking energy: -161.497 Base-Backbone interact. energy: 0.732 local terms energy: -227.284710 where: bonds (distance) C4'-P energy: -48.881 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -51.081 flat angles P-C4'-P energy: -36.796 tors. eta vs tors. theta energy: -43.972 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: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -627.253778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.253778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.253778 (E_RNA) where: Base-Base interactions energy: -357.229 where: short stacking energy: -154.084 Base-Backbone interact. energy: 1.269 local terms energy: -190.294570 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -37.024 flat angles C4'-P-C4' energy: -47.969 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -34.850 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: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -644.056392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.056392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.856392 (E_RNA) where: Base-Base interactions energy: -357.540 where: short stacking energy: -151.108 Base-Backbone interact. energy: 0.954 local terms energy: -199.270262 where: bonds (distance) C4'-P energy: -52.057 bonds (distance) P-C4' energy: -53.177 flat angles C4'-P-C4' energy: -45.501 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -34.570 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: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -604.610398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.610398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.410398 (E_RNA) where: Base-Base interactions energy: -318.642 where: short stacking energy: -137.277 Base-Backbone interact. energy: 1.096 local terms energy: -198.864233 where: bonds (distance) C4'-P energy: -43.871 bonds (distance) P-C4' energy: -38.224 flat angles C4'-P-C4' energy: -48.208 flat angles P-C4'-P energy: -35.249 tors. eta vs tors. theta energy: -33.312 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: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1060.358491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.358491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.758491 (E_RNA) where: Base-Base interactions energy: -661.109 where: short stacking energy: -296.763 Base-Backbone interact. energy: -0.598 local terms energy: -305.051579 where: bonds (distance) C4'-P energy: -54.977 bonds (distance) P-C4' energy: -57.326 flat angles C4'-P-C4' energy: -67.640 flat angles P-C4'-P energy: -42.076 tors. eta vs tors. theta energy: -83.033 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: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1023.693396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.693396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.093396 (E_RNA) where: Base-Base interactions energy: -637.771 where: short stacking energy: -274.286 Base-Backbone interact. energy: -0.082 local terms energy: -292.240398 where: bonds (distance) C4'-P energy: -55.209 bonds (distance) P-C4' energy: -51.994 flat angles C4'-P-C4' energy: -59.579 flat angles P-C4'-P energy: -42.016 tors. eta vs tors. theta energy: -83.442 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: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1019.035199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.035199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.035199 (E_RNA) where: Base-Base interactions energy: -619.289 where: short stacking energy: -279.575 Base-Backbone interact. energy: -2.081 local terms energy: -307.665525 where: bonds (distance) C4'-P energy: -55.198 bonds (distance) P-C4' energy: -54.734 flat angles C4'-P-C4' energy: -61.821 flat angles P-C4'-P energy: -43.408 tors. eta vs tors. theta energy: -92.504 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: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -960.014130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.014130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.214130 (E_RNA) where: Base-Base interactions energy: -612.643 where: short stacking energy: -250.305 Base-Backbone interact. energy: -0.821 local terms energy: -254.750597 where: bonds (distance) C4'-P energy: -49.037 bonds (distance) P-C4' energy: -43.659 flat angles C4'-P-C4' energy: -50.186 flat angles P-C4'-P energy: -32.799 tors. eta vs tors. theta energy: -79.070 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: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -923.270761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.270761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.270761 (E_RNA) where: Base-Base interactions energy: -564.065 where: short stacking energy: -254.512 Base-Backbone interact. energy: -0.754 local terms energy: -268.451962 where: bonds (distance) C4'-P energy: -54.378 bonds (distance) P-C4' energy: -51.277 flat angles C4'-P-C4' energy: -60.555 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -72.895 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: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -874.148091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.148091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.348091 (E_RNA) where: Base-Base interactions energy: -520.210 where: short stacking energy: -219.745 Base-Backbone interact. energy: 1.081 local terms energy: -263.219537 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -50.475 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -43.506 tors. eta vs tors. theta energy: -75.825 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: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -740.198910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.198910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.598910 (E_RNA) where: Base-Base interactions energy: -423.722 where: short stacking energy: -178.552 Base-Backbone interact. energy: -0.859 local terms energy: -222.018029 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -54.927 flat angles C4'-P-C4' energy: -42.005 flat angles P-C4'-P energy: -35.982 tors. eta vs tors. theta energy: -46.562 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: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -666.899147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.899147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.099147 (E_RNA) where: Base-Base interactions energy: -384.482 where: short stacking energy: -159.379 Base-Backbone interact. energy: -1.146 local terms energy: -189.471353 where: bonds (distance) C4'-P energy: -45.266 bonds (distance) P-C4' energy: -44.871 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -34.328 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: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -597.027044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.027044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.227044 (E_RNA) where: Base-Base interactions energy: -329.112 where: short stacking energy: -143.602 Base-Backbone interact. energy: 1.882 local terms energy: -186.996317 where: bonds (distance) C4'-P energy: -54.798 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -39.498 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -26.711 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: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -589.422118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.422118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.422118 (E_RNA) where: Base-Base interactions energy: -322.809 where: short stacking energy: -142.334 Base-Backbone interact. energy: -0.693 local terms energy: -175.920336 where: bonds (distance) C4'-P energy: -33.355 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -52.313 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -21.197 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: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1043.295786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.295786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.695786 (E_RNA) where: Base-Base interactions energy: -650.236 where: short stacking energy: -278.358 Base-Backbone interact. energy: -2.951 local terms energy: -296.508386 where: bonds (distance) C4'-P energy: -48.893 bonds (distance) P-C4' energy: -59.207 flat angles C4'-P-C4' energy: -61.357 flat angles P-C4'-P energy: -48.670 tors. eta vs tors. theta energy: -78.381 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: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1047.124024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.124024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.324024 (E_RNA) where: Base-Base interactions energy: -656.089 where: short stacking energy: -281.671 Base-Backbone interact. energy: -1.713 local terms energy: -297.521471 where: bonds (distance) C4'-P energy: -58.847 bonds (distance) P-C4' energy: -52.861 flat angles C4'-P-C4' energy: -61.769 flat angles P-C4'-P energy: -39.609 tors. eta vs tors. theta energy: -84.436 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: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1009.838654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.838654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.238654 (E_RNA) where: Base-Base interactions energy: -620.642 where: short stacking energy: -275.426 Base-Backbone interact. energy: -0.951 local terms energy: -294.645671 where: bonds (distance) C4'-P energy: -60.490 bonds (distance) P-C4' energy: -60.029 flat angles C4'-P-C4' energy: -52.985 flat angles P-C4'-P energy: -37.481 tors. eta vs tors. theta energy: -83.661 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: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -946.091955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.091955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.491955 (E_RNA) where: Base-Base interactions energy: -600.221 where: short stacking energy: -251.435 Base-Backbone interact. energy: 0.173 local terms energy: -252.444522 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -57.688 flat angles C4'-P-C4' energy: -45.916 flat angles P-C4'-P energy: -39.560 tors. eta vs tors. theta energy: -71.422 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: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -928.179117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.179117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.579117 (E_RNA) where: Base-Base interactions energy: -572.871 where: short stacking energy: -251.932 Base-Backbone interact. energy: 4.635 local terms energy: -266.343162 where: bonds (distance) C4'-P energy: -55.455 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -53.983 flat angles P-C4'-P energy: -42.746 tors. eta vs tors. theta energy: -69.502 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: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -871.158165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.158165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.158165 (E_RNA) where: Base-Base interactions energy: -527.384 where: short stacking energy: -225.518 Base-Backbone interact. energy: -0.469 local terms energy: -253.304900 where: bonds (distance) C4'-P energy: -51.474 bonds (distance) P-C4' energy: -49.837 flat angles C4'-P-C4' energy: -53.898 flat angles P-C4'-P energy: -35.935 tors. eta vs tors. theta energy: -62.161 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: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -754.632245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.632245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.832245 (E_RNA) where: Base-Base interactions energy: -441.587 where: short stacking energy: -183.458 Base-Backbone interact. energy: -1.300 local terms energy: -219.945514 where: bonds (distance) C4'-P energy: -50.065 bonds (distance) P-C4' energy: -46.404 flat angles C4'-P-C4' energy: -53.579 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -45.554 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: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -639.204602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.204602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.404602 (E_RNA) where: Base-Base interactions energy: -339.282 where: short stacking energy: -135.153 Base-Backbone interact. energy: -0.596 local terms energy: -207.526975 where: bonds (distance) C4'-P energy: -54.767 bonds (distance) P-C4' energy: -52.633 flat angles C4'-P-C4' energy: -49.791 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -22.607 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: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -583.066957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.066957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.866957 (E_RNA) where: Base-Base interactions energy: -315.260 where: short stacking energy: -131.434 Base-Backbone interact. energy: -0.622 local terms energy: -187.984982 where: bonds (distance) C4'-P energy: -46.082 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -47.606 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -20.239 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: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -581.799304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.799304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.199304 (E_RNA) where: Base-Base interactions energy: -312.297 where: short stacking energy: -142.204 Base-Backbone interact. energy: -0.360 local terms energy: -175.542412 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -53.377 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -29.652 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: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1030.156176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.156176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.556176 (E_RNA) where: Base-Base interactions energy: -642.574 where: short stacking energy: -270.993 Base-Backbone interact. energy: -0.751 local terms energy: -293.231406 where: bonds (distance) C4'-P energy: -51.271 bonds (distance) P-C4' energy: -56.982 flat angles C4'-P-C4' energy: -64.106 flat angles P-C4'-P energy: -47.221 tors. eta vs tors. theta energy: -73.652 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: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1049.469210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.469210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.869210 (E_RNA) where: Base-Base interactions energy: -654.333 where: short stacking energy: -274.624 Base-Backbone interact. energy: 0.340 local terms energy: -301.876465 where: bonds (distance) C4'-P energy: -60.286 bonds (distance) P-C4' energy: -54.642 flat angles C4'-P-C4' energy: -61.128 flat angles P-C4'-P energy: -39.703 tors. eta vs tors. theta energy: -86.118 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: 3, replica: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1020.422123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.422123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.822123 (E_RNA) where: Base-Base interactions energy: -628.396 where: short stacking energy: -280.517 Base-Backbone interact. energy: -0.888 local terms energy: -297.538366 where: bonds (distance) C4'-P energy: -47.043 bonds (distance) P-C4' energy: -52.467 flat angles C4'-P-C4' energy: -58.599 flat angles P-C4'-P energy: -45.072 tors. eta vs tors. theta energy: -94.357 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: 4, replica: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -949.857540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.857540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.657540 (E_RNA) where: Base-Base interactions energy: -586.799 where: short stacking energy: -250.634 Base-Backbone interact. energy: -0.118 local terms energy: -274.740272 where: bonds (distance) C4'-P energy: -54.940 bonds (distance) P-C4' energy: -55.437 flat angles C4'-P-C4' energy: -48.718 flat angles P-C4'-P energy: -41.025 tors. eta vs tors. theta energy: -74.620 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: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -935.255137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.255137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.655137 (E_RNA) where: Base-Base interactions energy: -585.431 where: short stacking energy: -251.502 Base-Backbone interact. energy: -1.262 local terms energy: -254.962169 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -49.627 flat angles C4'-P-C4' energy: -59.221 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -75.491 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: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -881.330332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.330332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.730332 (E_RNA) where: Base-Base interactions energy: -517.425 where: short stacking energy: -231.063 Base-Backbone interact. energy: -0.995 local terms energy: -269.309763 where: bonds (distance) C4'-P energy: -48.648 bonds (distance) P-C4' energy: -53.333 flat angles C4'-P-C4' energy: -55.348 flat angles P-C4'-P energy: -39.050 tors. eta vs tors. theta energy: -72.931 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: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -787.629211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.629211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.029211 (E_RNA) where: Base-Base interactions energy: -478.689 where: short stacking energy: -218.649 Base-Backbone interact. energy: -1.622 local terms energy: -213.718413 where: bonds (distance) C4'-P energy: -51.454 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -49.032 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -52.057 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: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -658.367716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.367716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.767716 (E_RNA) where: Base-Base interactions energy: -383.163 where: short stacking energy: -169.818 Base-Backbone interact. energy: 0.169 local terms energy: -181.773119 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -39.432 flat angles C4'-P-C4' energy: -41.405 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -31.374 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: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -614.469064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.469064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.469064 (E_RNA) where: Base-Base interactions energy: -338.485 where: short stacking energy: -137.816 Base-Backbone interact. energy: 0.571 local terms energy: -186.554694 where: bonds (distance) C4'-P energy: -38.564 bonds (distance) P-C4' energy: -39.332 flat angles C4'-P-C4' energy: -60.253 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -22.029 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: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -600.349980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.349980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.349980 (E_RNA) where: Base-Base interactions energy: -318.788 where: short stacking energy: -150.230 Base-Backbone interact. energy: -0.782 local terms energy: -190.780373 where: bonds (distance) C4'-P energy: -50.122 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -48.561 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -36.211 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: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1045.383115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.383115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.783115 (E_RNA) where: Base-Base interactions energy: -650.600 where: short stacking energy: -274.464 Base-Backbone interact. energy: -0.281 local terms energy: -300.901551 where: bonds (distance) C4'-P energy: -56.630 bonds (distance) P-C4' energy: -60.642 flat angles C4'-P-C4' energy: -62.763 flat angles P-C4'-P energy: -36.242 tors. eta vs tors. theta energy: -84.625 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: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1039.969543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.969543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.369543 (E_RNA) where: Base-Base interactions energy: -667.186 where: short stacking energy: -278.400 Base-Backbone interact. energy: -1.681 local terms energy: -277.502527 where: bonds (distance) C4'-P energy: -52.481 bonds (distance) P-C4' energy: -52.161 flat angles C4'-P-C4' energy: -59.142 flat angles P-C4'-P energy: -37.908 tors. eta vs tors. theta energy: -75.811 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: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1021.829558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.829558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.829558 (E_RNA) where: Base-Base interactions energy: -635.315 where: short stacking energy: -278.586 Base-Backbone interact. energy: 0.068 local terms energy: -296.582680 where: bonds (distance) C4'-P energy: -58.290 bonds (distance) P-C4' energy: -55.872 flat angles C4'-P-C4' energy: -61.092 flat angles P-C4'-P energy: -34.107 tors. eta vs tors. theta energy: -87.222 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: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -951.221272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.221272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.621272 (E_RNA) where: Base-Base interactions energy: -586.409 where: short stacking energy: -258.408 Base-Backbone interact. energy: 0.768 local terms energy: -271.979689 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -50.159 flat angles C4'-P-C4' energy: -60.395 flat angles P-C4'-P energy: -41.024 tors. eta vs tors. theta energy: -72.458 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: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -951.306504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.306504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.506504 (E_RNA) where: Base-Base interactions energy: -589.808 where: short stacking energy: -267.548 Base-Backbone interact. energy: -0.501 local terms energy: -269.197432 where: bonds (distance) C4'-P energy: -46.573 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -57.640 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -83.427 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: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -897.709669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.709669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.709669 (E_RNA) where: Base-Base interactions energy: -556.229 where: short stacking energy: -247.924 Base-Backbone interact. energy: -1.314 local terms energy: -250.166048 where: bonds (distance) C4'-P energy: -47.360 bonds (distance) P-C4' energy: -43.315 flat angles C4'-P-C4' energy: -60.255 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -68.315 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: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -778.024235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.024235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.024235 (E_RNA) where: Base-Base interactions energy: -451.149 where: short stacking energy: -194.432 Base-Backbone interact. energy: 0.227 local terms energy: -237.101746 where: bonds (distance) C4'-P energy: -51.834 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -45.347 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -58.500 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: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -655.613539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.613539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.013539 (E_RNA) where: Base-Base interactions energy: -377.588 where: short stacking energy: -143.320 Base-Backbone interact. energy: 1.473 local terms energy: -185.899399 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -42.184 flat angles C4'-P-C4' energy: -52.420 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -20.267 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: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -635.027235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.027235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.827235 (E_RNA) where: Base-Base interactions energy: -363.319 where: short stacking energy: -144.819 Base-Backbone interact. energy: -1.308 local terms energy: -182.200003 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -55.106 flat angles C4'-P-C4' energy: -46.581 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -26.153 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: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -594.261925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.261925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.061925 (E_RNA) where: Base-Base interactions energy: -330.191 where: short stacking energy: -160.096 Base-Backbone interact. energy: 0.113 local terms energy: -175.984031 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -31.396 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: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1052.357082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.357082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.557082 (E_RNA) where: Base-Base interactions energy: -680.775 where: short stacking energy: -287.120 Base-Backbone interact. energy: -0.822 local terms energy: -278.959315 where: bonds (distance) C4'-P energy: -50.999 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -62.136 flat angles P-C4'-P energy: -43.636 tors. eta vs tors. theta energy: -77.304 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: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1025.156498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.156498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.556498 (E_RNA) where: Base-Base interactions energy: -644.829 where: short stacking energy: -259.259 Base-Backbone interact. energy: -0.948 local terms energy: -285.780182 where: bonds (distance) C4'-P energy: -54.721 bonds (distance) P-C4' energy: -50.417 flat angles C4'-P-C4' energy: -66.995 flat angles P-C4'-P energy: -40.964 tors. eta vs tors. theta energy: -72.683 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: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1001.453286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.453286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.453286 (E_RNA) where: Base-Base interactions energy: -626.889 where: short stacking energy: -272.697 Base-Backbone interact. energy: -0.702 local terms energy: -283.861841 where: bonds (distance) C4'-P energy: -55.714 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -63.318 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -88.327 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: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -977.763356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.763356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.963356 (E_RNA) where: Base-Base interactions energy: -595.439 where: short stacking energy: -262.076 Base-Backbone interact. energy: -2.653 local terms energy: -287.871166 where: bonds (distance) C4'-P energy: -51.093 bonds (distance) P-C4' energy: -51.774 flat angles C4'-P-C4' energy: -54.904 flat angles P-C4'-P energy: -37.669 tors. eta vs tors. theta energy: -92.431 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: 5, replica: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -923.017742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.017742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.017742 (E_RNA) where: Base-Base interactions energy: -566.026 where: short stacking energy: -228.679 Base-Backbone interact. energy: -0.799 local terms energy: -266.192811 where: bonds (distance) C4'-P energy: -52.207 bonds (distance) P-C4' energy: -57.149 flat angles C4'-P-C4' energy: -57.660 flat angles P-C4'-P energy: -33.787 tors. eta vs tors. theta energy: -65.390 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: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -899.322774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.322774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.522774 (E_RNA) where: Base-Base interactions energy: -550.569 where: short stacking energy: -232.035 Base-Backbone interact. energy: -0.147 local terms energy: -256.806446 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -39.750 tors. eta vs tors. theta energy: -72.062 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: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -758.318920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.318920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.318920 (E_RNA) where: Base-Base interactions energy: -435.801 where: short stacking energy: -182.693 Base-Backbone interact. energy: -2.821 local terms energy: -229.697102 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -60.456 flat angles P-C4'-P energy: -35.673 tors. eta vs tors. theta energy: -48.166 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: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -589.161798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.161798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.561798 (E_RNA) where: Base-Base interactions energy: -317.346 where: short stacking energy: -132.748 Base-Backbone interact. energy: -2.105 local terms energy: -185.110004 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -48.159 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -29.200 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: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -650.513186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.513186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.713186 (E_RNA) where: Base-Base interactions energy: -369.186 where: short stacking energy: -158.067 Base-Backbone interact. energy: -0.006 local terms energy: -189.521138 where: bonds (distance) C4'-P energy: -45.081 bonds (distance) P-C4' energy: -39.455 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -41.528 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: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -588.703717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.703717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.703717 (E_RNA) where: Base-Base interactions energy: -318.992 where: short stacking energy: -131.517 Base-Backbone interact. energy: 0.596 local terms energy: -180.308177 where: bonds (distance) C4'-P energy: -46.573 bonds (distance) P-C4' energy: -53.571 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -31.266 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: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1068.381622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.381622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.581622 (E_RNA) where: Base-Base interactions energy: -672.172 where: short stacking energy: -293.718 Base-Backbone interact. energy: -0.632 local terms energy: -303.778311 where: bonds (distance) C4'-P energy: -56.997 bonds (distance) P-C4' energy: -49.861 flat angles C4'-P-C4' energy: -65.742 flat angles P-C4'-P energy: -44.252 tors. eta vs tors. theta energy: -86.926 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: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1027.233086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.233086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.633086 (E_RNA) where: Base-Base interactions energy: -655.752 where: short stacking energy: -269.094 Base-Backbone interact. energy: -1.365 local terms energy: -276.516176 where: bonds (distance) C4'-P energy: -51.740 bonds (distance) P-C4' energy: -51.742 flat angles C4'-P-C4' energy: -61.722 flat angles P-C4'-P energy: -38.598 tors. eta vs tors. theta energy: -72.714 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: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1001.071482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.071482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.471482 (E_RNA) where: Base-Base interactions energy: -619.351 where: short stacking energy: -278.635 Base-Backbone interact. energy: -0.517 local terms energy: -287.602675 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -63.759 flat angles P-C4'-P energy: -45.389 tors. eta vs tors. theta energy: -84.119 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: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -980.847330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.847330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.847330 (E_RNA) where: Base-Base interactions energy: -624.777 where: short stacking energy: -280.294 Base-Backbone interact. energy: -0.524 local terms energy: -265.546293 where: bonds (distance) C4'-P energy: -39.651 bonds (distance) P-C4' energy: -49.640 flat angles C4'-P-C4' energy: -60.045 flat angles P-C4'-P energy: -34.225 tors. eta vs tors. theta energy: -81.985 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: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -942.478336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.478336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.478336 (E_RNA) where: Base-Base interactions energy: -587.701 where: short stacking energy: -240.670 Base-Backbone interact. energy: -1.177 local terms energy: -263.600237 where: bonds (distance) C4'-P energy: -50.568 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -56.977 flat angles P-C4'-P energy: -39.983 tors. eta vs tors. theta energy: -72.651 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: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -846.343166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.343166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.543166 (E_RNA) where: Base-Base interactions energy: -513.179 where: short stacking energy: -231.724 Base-Backbone interact. energy: 4.648 local terms energy: -246.012485 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -62.000 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -67.513 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: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -788.044393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.044393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.444393 (E_RNA) where: Base-Base interactions energy: -461.844 where: short stacking energy: -192.127 Base-Backbone interact. energy: -0.893 local terms energy: -231.708101 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -51.894 flat angles C4'-P-C4' energy: -48.767 flat angles P-C4'-P energy: -35.502 tors. eta vs tors. theta energy: -53.216 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: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -642.827225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.827225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.227225 (E_RNA) where: Base-Base interactions energy: -363.161 where: short stacking energy: -145.117 Base-Backbone interact. energy: -2.103 local terms energy: -192.962693 where: bonds (distance) C4'-P energy: -44.476 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -30.497 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: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -600.791803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.791803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.991803 (E_RNA) where: Base-Base interactions energy: -309.839 where: short stacking energy: -145.072 Base-Backbone interact. energy: -0.462 local terms energy: -198.690397 where: bonds (distance) C4'-P energy: -48.221 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -36.698 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -36.367 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: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -694.653688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.653688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.853688 (E_RNA) where: Base-Base interactions energy: -396.681 where: short stacking energy: -166.169 Base-Backbone interact. energy: 1.444 local terms energy: -207.616805 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -49.418 flat angles C4'-P-C4' energy: -51.146 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -41.431 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: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1047.641252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.641252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.841252 (E_RNA) where: Base-Base interactions energy: -658.765 where: short stacking energy: -278.876 Base-Backbone interact. energy: -1.556 local terms energy: -295.520638 where: bonds (distance) C4'-P energy: -50.795 bonds (distance) P-C4' energy: -63.454 flat angles C4'-P-C4' energy: -62.560 flat angles P-C4'-P energy: -37.800 tors. eta vs tors. theta energy: -80.911 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: 2, replica: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1033.349599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.349599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.749599 (E_RNA) where: Base-Base interactions energy: -647.681 where: short stacking energy: -275.458 Base-Backbone interact. energy: -0.468 local terms energy: -291.600567 where: bonds (distance) C4'-P energy: -56.433 bonds (distance) P-C4' energy: -58.212 flat angles C4'-P-C4' energy: -54.838 flat angles P-C4'-P energy: -34.870 tors. eta vs tors. theta energy: -87.248 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: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1032.461199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.461199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.661199 (E_RNA) where: Base-Base interactions energy: -651.339 where: short stacking energy: -284.986 Base-Backbone interact. energy: 0.362 local terms energy: -289.684234 where: bonds (distance) C4'-P energy: -58.721 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -66.757 flat angles P-C4'-P energy: -45.073 tors. eta vs tors. theta energy: -73.060 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: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -985.224834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.224834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.424834 (E_RNA) where: Base-Base interactions energy: -603.388 where: short stacking energy: -270.157 Base-Backbone interact. energy: -0.530 local terms energy: -289.507722 where: bonds (distance) C4'-P energy: -59.024 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -58.232 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -91.377 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: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -972.860320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.860320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.060320 (E_RNA) where: Base-Base interactions energy: -624.369 where: short stacking energy: -273.518 Base-Backbone interact. energy: -1.116 local terms energy: -255.576239 where: bonds (distance) C4'-P energy: -37.710 bonds (distance) P-C4' energy: -55.232 flat angles C4'-P-C4' energy: -52.075 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -80.074 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: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -853.046445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.046445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.246445 (E_RNA) where: Base-Base interactions energy: -528.300 where: short stacking energy: -231.090 Base-Backbone interact. energy: 0.708 local terms energy: -233.655144 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -49.119 flat angles C4'-P-C4' energy: -53.824 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -60.024 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: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -795.106170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.106170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.306170 (E_RNA) where: Base-Base interactions energy: -462.088 where: short stacking energy: -187.128 Base-Backbone interact. energy: 3.661 local terms energy: -244.879753 where: bonds (distance) C4'-P energy: -44.779 bonds (distance) P-C4' energy: -54.268 flat angles C4'-P-C4' energy: -50.091 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -57.050 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: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -667.170333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.170333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.770333 (E_RNA) where: Base-Base interactions energy: -382.509 where: short stacking energy: -173.700 Base-Backbone interact. energy: 0.600 local terms energy: -198.861058 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -45.710 flat angles C4'-P-C4' energy: -55.959 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -30.750 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: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -606.204316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.204316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.204316 (E_RNA) where: Base-Base interactions energy: -336.104 where: short stacking energy: -141.634 Base-Backbone interact. energy: 0.735 local terms energy: -180.834845 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -48.658 flat angles C4'-P-C4' energy: -38.514 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -24.637 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: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -643.891769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.891769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.291769 (E_RNA) where: Base-Base interactions energy: -363.069 where: short stacking energy: -150.091 Base-Backbone interact. energy: -0.933 local terms energy: -186.289501 where: bonds (distance) C4'-P energy: -45.607 bonds (distance) P-C4' energy: -53.644 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: -23.750 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: 128 Temperature: 0.900000 Total energy: -1035.716352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.716352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.916352 (E_RNA) where: Base-Base interactions energy: -664.641 where: short stacking energy: -273.890 Base-Backbone interact. energy: -0.789 local terms energy: -278.485780 where: bonds (distance) C4'-P energy: -50.941 bonds (distance) P-C4' energy: -55.158 flat angles C4'-P-C4' energy: -56.393 flat angles P-C4'-P energy: -37.462 tors. eta vs tors. theta energy: -78.532 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: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1023.561783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.561783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.761783 (E_RNA) where: Base-Base interactions energy: -637.325 where: short stacking energy: -277.684 Base-Backbone interact. energy: -0.675 local terms energy: -293.761394 where: bonds (distance) C4'-P energy: -51.153 bonds (distance) P-C4' energy: -52.720 flat angles C4'-P-C4' energy: -60.272 flat angles P-C4'-P energy: -42.139 tors. eta vs tors. theta energy: -87.477 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: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1012.193180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.193180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.593180 (E_RNA) where: Base-Base interactions energy: -645.053 where: short stacking energy: -264.160 Base-Backbone interact. energy: -0.309 local terms energy: -273.230564 where: bonds (distance) C4'-P energy: -50.681 bonds (distance) P-C4' energy: -47.549 flat angles C4'-P-C4' energy: -60.090 flat angles P-C4'-P energy: -38.514 tors. eta vs tors. theta energy: -76.396 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: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -979.061920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.061920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.461920 (E_RNA) where: Base-Base interactions energy: -598.386 where: short stacking energy: -252.832 Base-Backbone interact. energy: -1.182 local terms energy: -285.893706 where: bonds (distance) C4'-P energy: -51.975 bonds (distance) P-C4' energy: -47.323 flat angles C4'-P-C4' energy: -55.689 flat angles P-C4'-P energy: -45.263 tors. eta vs tors. theta energy: -85.644 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: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -909.900134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.900134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.100134 (E_RNA) where: Base-Base interactions energy: -555.760 where: short stacking energy: -237.434 Base-Backbone interact. energy: -1.551 local terms energy: -260.788570 where: bonds (distance) C4'-P energy: -44.894 bonds (distance) P-C4' energy: -52.333 flat angles C4'-P-C4' energy: -59.122 flat angles P-C4'-P energy: -34.591 tors. eta vs tors. theta energy: -69.849 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: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -938.433098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.433098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.233098 (E_RNA) where: Base-Base interactions energy: -580.830 where: short stacking energy: -245.318 Base-Backbone interact. energy: -0.806 local terms energy: -268.597052 where: bonds (distance) C4'-P energy: -47.137 bonds (distance) P-C4' energy: -47.221 flat angles C4'-P-C4' energy: -57.758 flat angles P-C4'-P energy: -40.260 tors. eta vs tors. theta energy: -76.220 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: 7, replica: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -801.559819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.559819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.559819 (E_RNA) where: Base-Base interactions energy: -470.079 where: short stacking energy: -196.802 Base-Backbone interact. energy: -0.803 local terms energy: -240.677475 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -57.977 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -54.354 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: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -628.622380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.622380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.622380 (E_RNA) where: Base-Base interactions energy: -349.826 where: short stacking energy: -149.154 Base-Backbone interact. energy: -0.157 local terms energy: -188.639909 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -38.402 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -30.030 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: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -672.864135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.864135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.064135 (E_RNA) where: Base-Base interactions energy: -388.410 where: short stacking energy: -160.260 Base-Backbone interact. energy: -0.724 local terms energy: -191.930288 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -50.591 flat angles C4'-P-C4' energy: -44.744 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -28.330 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: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -607.264795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.264795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.064795 (E_RNA) where: Base-Base interactions energy: -340.730 where: short stacking energy: -161.644 Base-Backbone interact. energy: 0.175 local terms energy: -178.509529 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -52.074 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -27.060 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: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1074.867278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.867278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.067278 (E_RNA) where: Base-Base interactions energy: -669.021 where: short stacking energy: -290.465 Base-Backbone interact. energy: -1.635 local terms energy: -312.410872 where: bonds (distance) C4'-P energy: -57.933 bonds (distance) P-C4' energy: -63.552 flat angles C4'-P-C4' energy: -58.441 flat angles P-C4'-P energy: -46.436 tors. eta vs tors. theta energy: -86.049 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: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1041.495256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.495256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.695256 (E_RNA) where: Base-Base interactions energy: -655.916 where: short stacking energy: -278.451 Base-Backbone interact. energy: 0.591 local terms energy: -294.370682 where: bonds (distance) C4'-P energy: -51.346 bonds (distance) P-C4' energy: -58.168 flat angles C4'-P-C4' energy: -64.204 flat angles P-C4'-P energy: -43.745 tors. eta vs tors. theta energy: -76.908 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: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1007.533335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.533335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.733335 (E_RNA) where: Base-Base interactions energy: -624.587 where: short stacking energy: -284.312 Base-Backbone interact. energy: -0.317 local terms energy: -290.829081 where: bonds (distance) C4'-P energy: -51.686 bonds (distance) P-C4' energy: -49.766 flat angles C4'-P-C4' energy: -57.260 flat angles P-C4'-P energy: -41.486 tors. eta vs tors. theta energy: -90.631 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: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -987.640074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.640074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.840074 (E_RNA) where: Base-Base interactions energy: -607.180 where: short stacking energy: -268.335 Base-Backbone interact. energy: -1.031 local terms energy: -287.628819 where: bonds (distance) C4'-P energy: -51.899 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -59.485 flat angles P-C4'-P energy: -41.125 tors. eta vs tors. theta energy: -89.227 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: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -877.009175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.009175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.209175 (E_RNA) where: Base-Base interactions energy: -538.588 where: short stacking energy: -219.816 Base-Backbone interact. energy: 1.248 local terms energy: -247.869152 where: bonds (distance) C4'-P energy: -49.173 bonds (distance) P-C4' energy: -48.213 flat angles C4'-P-C4' energy: -57.176 flat angles P-C4'-P energy: -30.013 tors. eta vs tors. theta energy: -63.293 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: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -948.263638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.263638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.663638 (E_RNA) where: Base-Base interactions energy: -573.274 where: short stacking energy: -243.262 Base-Backbone interact. energy: 0.012 local terms energy: -281.401026 where: bonds (distance) C4'-P energy: -53.965 bonds (distance) P-C4' energy: -53.249 flat angles C4'-P-C4' energy: -56.388 flat angles P-C4'-P energy: -37.947 tors. eta vs tors. theta energy: -79.852 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: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -808.015792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.015792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.415792 (E_RNA) where: Base-Base interactions energy: -482.189 where: short stacking energy: -202.859 Base-Backbone interact. energy: 0.532 local terms energy: -232.759175 where: bonds (distance) C4'-P energy: -39.089 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -53.987 flat angles P-C4'-P energy: -39.251 tors. eta vs tors. theta energy: -57.590 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: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -711.105618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.105618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.505618 (E_RNA) where: Base-Base interactions energy: -397.236 where: short stacking energy: -183.027 Base-Backbone interact. energy: -1.289 local terms energy: -218.980717 where: bonds (distance) C4'-P energy: -49.976 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -53.982 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -50.034 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: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -641.434389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.434389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.634389 (E_RNA) where: Base-Base interactions energy: -370.652 where: short stacking energy: -157.936 Base-Backbone interact. energy: 3.459 local terms energy: -182.441488 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -34.271 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: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -589.723209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.723209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.923209 (E_RNA) where: Base-Base interactions energy: -303.946 where: short stacking energy: -143.844 Base-Backbone interact. energy: 0.612 local terms energy: -194.589397 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -50.950 flat angles C4'-P-C4' energy: -51.307 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -28.218 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: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1048.649936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.649936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.849936 (E_RNA) where: Base-Base interactions energy: -649.255 where: short stacking energy: -271.844 Base-Backbone interact. energy: -1.011 local terms energy: -306.583698 where: bonds (distance) C4'-P energy: -52.921 bonds (distance) P-C4' energy: -61.388 flat angles C4'-P-C4' energy: -61.272 flat angles P-C4'-P energy: -46.751 tors. eta vs tors. theta energy: -84.252 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: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1023.110600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.110600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.110600 (E_RNA) where: Base-Base interactions energy: -643.810 where: short stacking energy: -275.887 Base-Backbone interact. energy: -1.255 local terms energy: -288.045000 where: bonds (distance) C4'-P energy: -50.612 bonds (distance) P-C4' energy: -50.169 flat angles C4'-P-C4' energy: -58.813 flat angles P-C4'-P energy: -49.771 tors. eta vs tors. theta energy: -78.681 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: 130 Temperature: 1.000000 Total energy: -1011.978523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.978523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.378523 (E_RNA) where: Base-Base interactions energy: -619.633 where: short stacking energy: -281.740 Base-Backbone interact. energy: -1.051 local terms energy: -297.694549 where: bonds (distance) C4'-P energy: -54.045 bonds (distance) P-C4' energy: -61.244 flat angles C4'-P-C4' energy: -53.993 flat angles P-C4'-P energy: -40.882 tors. eta vs tors. theta energy: -87.529 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: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -982.564441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.564441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.964441 (E_RNA) where: Base-Base interactions energy: -616.876 where: short stacking energy: -259.458 Base-Backbone interact. energy: 0.993 local terms energy: -273.081521 where: bonds (distance) C4'-P energy: -51.081 bonds (distance) P-C4' energy: -50.390 flat angles C4'-P-C4' energy: -50.029 flat angles P-C4'-P energy: -35.433 tors. eta vs tors. theta energy: -86.147 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: 5, replica: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -947.383838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.383838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.583838 (E_RNA) where: Base-Base interactions energy: -585.071 where: short stacking energy: -243.030 Base-Backbone interact. energy: 2.518 local terms energy: -273.030845 where: bonds (distance) C4'-P energy: -52.595 bonds (distance) P-C4' energy: -52.311 flat angles C4'-P-C4' energy: -53.474 flat angles P-C4'-P energy: -38.405 tors. eta vs tors. theta energy: -76.246 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: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -855.584819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.584819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.784819 (E_RNA) where: Base-Base interactions energy: -527.041 where: short stacking energy: -226.048 Base-Backbone interact. energy: 0.133 local terms energy: -236.876684 where: bonds (distance) C4'-P energy: -50.639 bonds (distance) P-C4' energy: -48.120 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -63.324 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: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -785.386851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.386851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.186851 (E_RNA) where: Base-Base interactions energy: -461.944 where: short stacking energy: -205.577 Base-Backbone interact. energy: -0.592 local terms energy: -234.651021 where: bonds (distance) C4'-P energy: -48.712 bonds (distance) P-C4' energy: -43.413 flat angles C4'-P-C4' energy: -53.818 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -55.650 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: 8, replica: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -713.076212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.076212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.076212 (E_RNA) where: Base-Base interactions energy: -414.624 where: short stacking energy: -182.598 Base-Backbone interact. energy: -0.032 local terms energy: -208.419532 where: bonds (distance) C4'-P energy: -35.607 bonds (distance) P-C4' energy: -36.582 flat angles C4'-P-C4' energy: -45.182 flat angles P-C4'-P energy: -38.662 tors. eta vs tors. theta energy: -52.386 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: 130 Temperature: 1.300000 Total energy: -645.211633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.211633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.811633 (E_RNA) where: Base-Base interactions energy: -372.860 where: short stacking energy: -150.595 Base-Backbone interact. energy: -1.766 local terms energy: -184.186294 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -49.786 flat angles C4'-P-C4' energy: -42.871 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -30.416 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: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -580.859471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.859471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.859471 (E_RNA) where: Base-Base interactions energy: -300.112 where: short stacking energy: -134.847 Base-Backbone interact. energy: -0.553 local terms energy: -190.194506 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -56.836 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -20.443 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: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1053.528060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.528060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.928060 (E_RNA) where: Base-Base interactions energy: -667.348 where: short stacking energy: -279.687 Base-Backbone interact. energy: 0.235 local terms energy: -292.814928 where: bonds (distance) C4'-P energy: -56.553 bonds (distance) P-C4' energy: -55.302 flat angles C4'-P-C4' energy: -61.246 flat angles P-C4'-P energy: -39.554 tors. eta vs tors. theta energy: -80.160 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: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1057.498571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.498571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.898571 (E_RNA) where: Base-Base interactions energy: -680.283 where: short stacking energy: -290.840 Base-Backbone interact. energy: -0.653 local terms energy: -282.962064 where: bonds (distance) C4'-P energy: -50.173 bonds (distance) P-C4' energy: -58.939 flat angles C4'-P-C4' energy: -59.029 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -86.002 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: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1026.387394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.387394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.787394 (E_RNA) where: Base-Base interactions energy: -621.318 where: short stacking energy: -281.822 Base-Backbone interact. energy: -0.356 local terms energy: -311.113967 where: bonds (distance) C4'-P energy: -50.383 bonds (distance) P-C4' energy: -65.530 flat angles C4'-P-C4' energy: -56.990 flat angles P-C4'-P energy: -46.941 tors. eta vs tors. theta energy: -91.269 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: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -994.971752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.971752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.371752 (E_RNA) where: Base-Base interactions energy: -609.227 where: short stacking energy: -252.045 Base-Backbone interact. energy: -0.022 local terms energy: -292.122089 where: bonds (distance) C4'-P energy: -53.993 bonds (distance) P-C4' energy: -57.890 flat angles C4'-P-C4' energy: -57.239 flat angles P-C4'-P energy: -44.257 tors. eta vs tors. theta energy: -78.743 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: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -964.662729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.662729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.862729 (E_RNA) where: Base-Base interactions energy: -591.533 where: short stacking energy: -264.110 Base-Backbone interact. energy: 0.051 local terms energy: -281.380354 where: bonds (distance) C4'-P energy: -49.848 bonds (distance) P-C4' energy: -53.358 flat angles C4'-P-C4' energy: -48.149 flat angles P-C4'-P energy: -42.284 tors. eta vs tors. theta energy: -87.742 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: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -840.539004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.539004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.939004 (E_RNA) where: Base-Base interactions energy: -513.654 where: short stacking energy: -211.695 Base-Backbone interact. energy: -1.502 local terms energy: -231.783167 where: bonds (distance) C4'-P energy: -50.740 bonds (distance) P-C4' energy: -51.368 flat angles C4'-P-C4' energy: -50.995 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -51.505 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: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -780.546666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.546666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.946666 (E_RNA) where: Base-Base interactions energy: -450.898 where: short stacking energy: -201.868 Base-Backbone interact. energy: -0.456 local terms energy: -235.592288 where: bonds (distance) C4'-P energy: -50.461 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -35.337 tors. eta vs tors. theta energy: -57.740 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: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -650.886266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.886266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.486266 (E_RNA) where: Base-Base interactions energy: -372.225 where: short stacking energy: -156.543 Base-Backbone interact. energy: -0.668 local terms energy: -191.593078 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -50.275 flat angles C4'-P-C4' energy: -47.868 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -30.838 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: 131 Temperature: 1.300000 Total energy: -689.571750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.571750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.171750 (E_RNA) where: Base-Base interactions energy: -421.323 where: short stacking energy: -183.279 Base-Backbone interact. energy: 0.310 local terms energy: -182.158098 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -36.154 flat angles C4'-P-C4' energy: -49.135 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -45.200 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: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -568.246330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.246330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.646330 (E_RNA) where: Base-Base interactions energy: -292.707 where: short stacking energy: -129.958 Base-Backbone interact. energy: 0.804 local terms energy: -182.743235 where: bonds (distance) C4'-P energy: -45.487 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -31.921 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: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1045.821824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.821824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.221824 (E_RNA) where: Base-Base interactions energy: -655.257 where: short stacking energy: -270.600 Base-Backbone interact. energy: -1.164 local terms energy: -295.801177 where: bonds (distance) C4'-P energy: -56.375 bonds (distance) P-C4' energy: -56.315 flat angles C4'-P-C4' energy: -63.965 flat angles P-C4'-P energy: -41.902 tors. eta vs tors. theta energy: -77.245 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: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1030.015308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.015308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.415308 (E_RNA) where: Base-Base interactions energy: -640.835 where: short stacking energy: -281.904 Base-Backbone interact. energy: 0.864 local terms energy: -296.444302 where: bonds (distance) C4'-P energy: -55.622 bonds (distance) P-C4' energy: -57.586 flat angles C4'-P-C4' energy: -55.026 flat angles P-C4'-P energy: -44.830 tors. eta vs tors. theta energy: -83.380 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: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1015.203063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.203063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.203063 (E_RNA) where: Base-Base interactions energy: -630.376 where: short stacking energy: -281.650 Base-Backbone interact. energy: -0.666 local terms energy: -294.160856 where: bonds (distance) C4'-P energy: -49.912 bonds (distance) P-C4' energy: -57.225 flat angles C4'-P-C4' energy: -60.699 flat angles P-C4'-P energy: -34.992 tors. eta vs tors. theta energy: -91.333 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: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -970.555366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.555366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.955366 (E_RNA) where: Base-Base interactions energy: -600.091 where: short stacking energy: -265.411 Base-Backbone interact. energy: -2.288 local terms energy: -274.576327 where: bonds (distance) C4'-P energy: -54.144 bonds (distance) P-C4' energy: -52.901 flat angles C4'-P-C4' energy: -59.906 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -81.966 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: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -947.441505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.441505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.641505 (E_RNA) where: Base-Base interactions energy: -577.860 where: short stacking energy: -267.262 Base-Backbone interact. energy: 0.060 local terms energy: -277.842113 where: bonds (distance) C4'-P energy: -48.383 bonds (distance) P-C4' energy: -51.685 flat angles C4'-P-C4' energy: -54.534 flat angles P-C4'-P energy: -45.134 tors. eta vs tors. theta energy: -78.106 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: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -869.512393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.512393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.112393 (E_RNA) where: Base-Base interactions energy: -531.924 where: short stacking energy: -231.658 Base-Backbone interact. energy: -1.889 local terms energy: -249.299944 where: bonds (distance) C4'-P energy: -50.636 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -50.557 flat angles P-C4'-P energy: -39.365 tors. eta vs tors. theta energy: -65.473 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: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -732.207873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.207873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.607873 (E_RNA) where: Base-Base interactions energy: -421.378 where: short stacking energy: -179.284 Base-Backbone interact. energy: 0.913 local terms energy: -227.143552 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -56.361 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -54.977 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: 132 Temperature: 1.250000 Total energy: -647.441878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.441878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.641878 (E_RNA) where: Base-Base interactions energy: -389.113 where: short stacking energy: -162.574 Base-Backbone interact. energy: 0.117 local terms energy: -175.645882 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -46.182 flat angles C4'-P-C4' energy: -41.080 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -24.904 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: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -728.227324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.227324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.427324 (E_RNA) where: Base-Base interactions energy: -424.210 where: short stacking energy: -186.738 Base-Backbone interact. energy: -2.086 local terms energy: -210.130673 where: bonds (distance) C4'-P energy: -45.472 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -38.736 tors. eta vs tors. theta energy: -49.801 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: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -582.404499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.404499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.004499 (E_RNA) where: Base-Base interactions energy: -300.011 where: short stacking energy: -141.351 Base-Backbone interact. energy: -1.360 local terms energy: -194.633494 where: bonds (distance) C4'-P energy: -46.550 bonds (distance) P-C4' energy: -48.004 flat angles C4'-P-C4' energy: -48.727 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -36.187 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: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1052.883562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.883562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.283562 (E_RNA) where: Base-Base interactions energy: -670.633 where: short stacking energy: -274.231 Base-Backbone interact. energy: 0.780 local terms energy: -289.431225 where: bonds (distance) C4'-P energy: -54.694 bonds (distance) P-C4' energy: -54.608 flat angles C4'-P-C4' energy: -63.306 flat angles P-C4'-P energy: -40.468 tors. eta vs tors. theta energy: -76.355 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: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1040.518747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.518747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.718747 (E_RNA) where: Base-Base interactions energy: -660.909 where: short stacking energy: -268.755 Base-Backbone interact. energy: -1.163 local terms energy: -286.646596 where: bonds (distance) C4'-P energy: -51.535 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -59.734 flat angles P-C4'-P energy: -45.980 tors. eta vs tors. theta energy: -80.688 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: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1006.491800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.491800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.891800 (E_RNA) where: Base-Base interactions energy: -601.827 where: short stacking energy: -281.726 Base-Backbone interact. energy: -0.663 local terms energy: -310.401863 where: bonds (distance) C4'-P energy: -59.175 bonds (distance) P-C4' energy: -55.213 flat angles C4'-P-C4' energy: -63.096 flat angles P-C4'-P energy: -46.585 tors. eta vs tors. theta energy: -86.333 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: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -960.816794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.816794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.816794 (E_RNA) where: Base-Base interactions energy: -595.317 where: short stacking energy: -258.034 Base-Backbone interact. energy: -1.162 local terms energy: -274.338201 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -52.576 flat angles C4'-P-C4' energy: -53.266 flat angles P-C4'-P energy: -38.374 tors. eta vs tors. theta energy: -83.800 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: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -953.869951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.869951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.269951 (E_RNA) where: Base-Base interactions energy: -593.729 where: short stacking energy: -250.365 Base-Backbone interact. energy: -0.130 local terms energy: -266.411881 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -49.262 flat angles C4'-P-C4' energy: -59.026 flat angles P-C4'-P energy: -39.509 tors. eta vs tors. theta energy: -74.844 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: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -876.818856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.818856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.218856 (E_RNA) where: Base-Base interactions energy: -524.678 where: short stacking energy: -242.356 Base-Backbone interact. energy: 1.155 local terms energy: -259.695814 where: bonds (distance) C4'-P energy: -51.840 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -52.319 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -74.816 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: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -723.485176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.485176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.885176 (E_RNA) where: Base-Base interactions energy: -398.366 where: short stacking energy: -175.069 Base-Backbone interact. energy: -1.110 local terms energy: -230.408866 where: bonds (distance) C4'-P energy: -47.738 bonds (distance) P-C4' energy: -54.242 flat angles C4'-P-C4' energy: -56.451 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -37.722 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: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -752.791617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.791617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.591617 (E_RNA) where: Base-Base interactions energy: -425.391 where: short stacking energy: -194.673 Base-Backbone interact. energy: 1.459 local terms energy: -240.659199 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -55.331 flat angles C4'-P-C4' energy: -51.737 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -55.112 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: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -650.198065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.198065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.998065 (E_RNA) where: Base-Base interactions energy: -376.769 where: short stacking energy: -157.570 Base-Backbone interact. energy: 0.271 local terms energy: -194.500116 where: bonds (distance) C4'-P energy: -55.417 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -47.840 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -32.712 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: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -588.916973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.916973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.316973 (E_RNA) where: Base-Base interactions energy: -313.488 where: short stacking energy: -126.255 Base-Backbone interact. energy: -0.420 local terms energy: -181.408864 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -42.536 flat angles P-C4'-P energy: -32.956 tors. eta vs tors. theta energy: -24.654 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: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1030.731388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.731388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.931388 (E_RNA) where: Base-Base interactions energy: -646.071 where: short stacking energy: -266.475 Base-Backbone interact. energy: -1.341 local terms energy: -291.519197 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -63.497 flat angles C4'-P-C4' energy: -63.405 flat angles P-C4'-P energy: -46.867 tors. eta vs tors. theta energy: -70.980 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: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1031.809937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.809937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.209937 (E_RNA) where: Base-Base interactions energy: -639.941 where: short stacking energy: -276.173 Base-Backbone interact. energy: -0.961 local terms energy: -297.307475 where: bonds (distance) C4'-P energy: -46.348 bonds (distance) P-C4' energy: -61.663 flat angles C4'-P-C4' energy: -57.633 flat angles P-C4'-P energy: -44.700 tors. eta vs tors. theta energy: -86.964 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: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -997.999426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.999426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.199426 (E_RNA) where: Base-Base interactions energy: -636.326 where: short stacking energy: -279.205 Base-Backbone interact. energy: -0.414 local terms energy: -269.459890 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -51.993 flat angles C4'-P-C4' energy: -51.949 flat angles P-C4'-P energy: -37.486 tors. eta vs tors. theta energy: -83.760 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: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -986.571049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.571049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.771049 (E_RNA) where: Base-Base interactions energy: -611.091 where: short stacking energy: -283.975 Base-Backbone interact. energy: -0.332 local terms energy: -283.347313 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -50.239 flat angles C4'-P-C4' energy: -62.788 flat angles P-C4'-P energy: -39.056 tors. eta vs tors. theta energy: -88.996 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: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -944.348267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.348267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.348267 (E_RNA) where: Base-Base interactions energy: -577.978 where: short stacking energy: -257.963 Base-Backbone interact. energy: 0.424 local terms energy: -276.795109 where: bonds (distance) C4'-P energy: -54.833 bonds (distance) P-C4' energy: -50.936 flat angles C4'-P-C4' energy: -54.301 flat angles P-C4'-P energy: -37.852 tors. eta vs tors. theta energy: -78.873 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: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -912.713509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.713509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.113509 (E_RNA) where: Base-Base interactions energy: -556.646 where: short stacking energy: -238.999 Base-Backbone interact. energy: -0.111 local terms energy: -262.355537 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -46.791 flat angles C4'-P-C4' energy: -54.870 flat angles P-C4'-P energy: -39.887 tors. eta vs tors. theta energy: -76.350 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: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -775.964049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.964049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.964049 (E_RNA) where: Base-Base interactions energy: -443.711 where: short stacking energy: -193.585 Base-Backbone interact. energy: -1.207 local terms energy: -241.045412 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -52.479 flat angles C4'-P-C4' energy: -52.461 flat angles P-C4'-P energy: -39.417 tors. eta vs tors. theta energy: -56.057 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: 8, replica: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -675.730198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.730198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.930198 (E_RNA) where: Base-Base interactions energy: -378.339 where: short stacking energy: -164.664 Base-Backbone interact. energy: -0.912 local terms energy: -204.678702 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -50.203 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -38.162 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: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -634.634521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.634521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.034521 (E_RNA) where: Base-Base interactions energy: -355.301 where: short stacking energy: -145.986 Base-Backbone interact. energy: 0.155 local terms energy: -194.887818 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -51.903 flat angles C4'-P-C4' energy: -40.049 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -38.056 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: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -555.412690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.412690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.812690 (E_RNA) where: Base-Base interactions energy: -287.411 where: short stacking energy: -125.739 Base-Backbone interact. energy: -0.697 local terms energy: -173.704629 where: bonds (distance) C4'-P energy: -51.956 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -17.277 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: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1049.040381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.040381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.440381 (E_RNA) where: Base-Base interactions energy: -660.434 where: short stacking energy: -271.606 Base-Backbone interact. energy: 0.147 local terms energy: -295.154348 where: bonds (distance) C4'-P energy: -58.457 bonds (distance) P-C4' energy: -52.590 flat angles C4'-P-C4' energy: -63.720 flat angles P-C4'-P energy: -39.194 tors. eta vs tors. theta energy: -81.194 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: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1041.560237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.560237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.760237 (E_RNA) where: Base-Base interactions energy: -652.528 where: short stacking energy: -284.690 Base-Backbone interact. energy: -1.021 local terms energy: -296.211064 where: bonds (distance) C4'-P energy: -54.905 bonds (distance) P-C4' energy: -55.529 flat angles C4'-P-C4' energy: -58.974 flat angles P-C4'-P energy: -42.267 tors. eta vs tors. theta energy: -84.536 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: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1009.711477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.711477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.511477 (E_RNA) where: Base-Base interactions energy: -615.716 where: short stacking energy: -285.588 Base-Backbone interact. energy: -1.127 local terms energy: -304.668922 where: bonds (distance) C4'-P energy: -51.252 bonds (distance) P-C4' energy: -52.327 flat angles C4'-P-C4' energy: -61.775 flat angles P-C4'-P energy: -47.755 tors. eta vs tors. theta energy: -91.559 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: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1001.774674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.774674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.974674 (E_RNA) where: Base-Base interactions energy: -629.548 where: short stacking energy: -297.970 Base-Backbone interact. energy: -0.538 local terms energy: -279.888085 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -47.548 flat angles C4'-P-C4' energy: -60.674 flat angles P-C4'-P energy: -34.205 tors. eta vs tors. theta energy: -91.147 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: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -954.633171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.633171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.033171 (E_RNA) where: Base-Base interactions energy: -576.372 where: short stacking energy: -257.202 Base-Backbone interact. energy: 0.013 local terms energy: -284.673936 where: bonds (distance) C4'-P energy: -57.549 bonds (distance) P-C4' energy: -50.642 flat angles C4'-P-C4' energy: -59.306 flat angles P-C4'-P energy: -38.261 tors. eta vs tors. theta energy: -78.916 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: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -893.782325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.782325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.182325 (E_RNA) where: Base-Base interactions energy: -545.240 where: short stacking energy: -244.473 Base-Backbone interact. energy: -1.238 local terms energy: -253.704571 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -48.377 flat angles C4'-P-C4' energy: -56.266 flat angles P-C4'-P energy: -40.495 tors. eta vs tors. theta energy: -68.239 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: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -786.352722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.352722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.752722 (E_RNA) where: Base-Base interactions energy: -460.666 where: short stacking energy: -196.532 Base-Backbone interact. energy: -0.368 local terms energy: -231.718879 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -44.526 flat angles C4'-P-C4' energy: -51.752 flat angles P-C4'-P energy: -35.052 tors. eta vs tors. theta energy: -56.442 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: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -671.087391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.087391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.087391 (E_RNA) where: Base-Base interactions energy: -403.225 where: short stacking energy: -169.208 Base-Backbone interact. energy: -0.836 local terms energy: -177.026948 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -34.118 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: 135 Temperature: 1.300000 Total energy: -638.866907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.866907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.266907 (E_RNA) where: Base-Base interactions energy: -355.167 where: short stacking energy: -141.743 Base-Backbone interact. energy: -0.013 local terms energy: -190.086882 where: bonds (distance) C4'-P energy: -41.789 bonds (distance) P-C4' energy: -50.307 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -33.645 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: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -532.998578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.998578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.198578 (E_RNA) where: Base-Base interactions energy: -254.850 where: short stacking energy: -108.477 Base-Backbone interact. energy: -0.576 local terms energy: -185.772303 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -50.218 flat angles C4'-P-C4' energy: -48.653 flat angles P-C4'-P energy: -34.281 tors. eta vs tors. theta energy: -8.720 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: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1037.436847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.436847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.836847 (E_RNA) where: Base-Base interactions energy: -649.815 where: short stacking energy: -274.070 Base-Backbone interact. energy: 0.118 local terms energy: -294.139877 where: bonds (distance) C4'-P energy: -56.290 bonds (distance) P-C4' energy: -49.646 flat angles C4'-P-C4' energy: -60.841 flat angles P-C4'-P energy: -47.646 tors. eta vs tors. theta energy: -79.717 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: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1045.042708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.042708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.242708 (E_RNA) where: Base-Base interactions energy: -658.869 where: short stacking energy: -301.859 Base-Backbone interact. energy: -2.003 local terms energy: -292.370356 where: bonds (distance) C4'-P energy: -51.426 bonds (distance) P-C4' energy: -52.214 flat angles C4'-P-C4' energy: -60.433 flat angles P-C4'-P energy: -41.391 tors. eta vs tors. theta energy: -86.906 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: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1002.415648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.415648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.415648 (E_RNA) where: Base-Base interactions energy: -625.795 where: short stacking energy: -290.948 Base-Backbone interact. energy: -0.629 local terms energy: -285.992002 where: bonds (distance) C4'-P energy: -46.647 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -62.148 flat angles P-C4'-P energy: -43.610 tors. eta vs tors. theta energy: -90.816 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: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -949.067327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.067327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.467327 (E_RNA) where: Base-Base interactions energy: -601.158 where: short stacking energy: -254.868 Base-Backbone interact. energy: -1.048 local terms energy: -253.260708 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -47.680 flat angles C4'-P-C4' energy: -57.114 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -81.889 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: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -925.867607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.867607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.267607 (E_RNA) where: Base-Base interactions energy: -557.294 where: short stacking energy: -251.774 Base-Backbone interact. energy: -0.001 local terms energy: -274.972775 where: bonds (distance) C4'-P energy: -50.080 bonds (distance) P-C4' energy: -56.148 flat angles C4'-P-C4' energy: -51.761 flat angles P-C4'-P energy: -44.259 tors. eta vs tors. theta energy: -72.725 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: 6, replica: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -898.304392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.304392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.504392 (E_RNA) where: Base-Base interactions energy: -540.306 where: short stacking energy: -251.673 Base-Backbone interact. energy: -0.522 local terms energy: -265.676060 where: bonds (distance) C4'-P energy: -50.563 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -55.006 flat angles P-C4'-P energy: -41.821 tors. eta vs tors. theta energy: -73.728 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: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -790.402421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.402421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.602421 (E_RNA) where: Base-Base interactions energy: -459.664 where: short stacking energy: -185.290 Base-Backbone interact. energy: 5.270 local terms energy: -244.208865 where: bonds (distance) C4'-P energy: -48.907 bonds (distance) P-C4' energy: -57.636 flat angles C4'-P-C4' energy: -51.608 flat angles P-C4'-P energy: -35.199 tors. eta vs tors. theta energy: -50.859 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: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -696.672732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.672732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.272732 (E_RNA) where: Base-Base interactions energy: -411.528 where: short stacking energy: -168.776 Base-Backbone interact. energy: -0.630 local terms energy: -198.114888 where: bonds (distance) C4'-P energy: -52.609 bonds (distance) P-C4' energy: -45.912 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -36.461 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: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -660.080713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.080713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.080713 (E_RNA) where: Base-Base interactions energy: -377.837 where: short stacking energy: -167.718 Base-Backbone interact. energy: 3.021 local terms energy: -195.264816 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -48.507 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -36.125 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: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -570.357453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.357453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.557453 (E_RNA) where: Base-Base interactions energy: -313.072 where: short stacking energy: -137.039 Base-Backbone interact. energy: -1.301 local terms energy: -164.185340 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -42.221 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -16.191 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: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1050.516865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.516865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.716865 (E_RNA) where: Base-Base interactions energy: -667.658 where: short stacking energy: -289.761 Base-Backbone interact. energy: -0.900 local terms energy: -290.158332 where: bonds (distance) C4'-P energy: -46.964 bonds (distance) P-C4' energy: -53.041 flat angles C4'-P-C4' energy: -63.854 flat angles P-C4'-P energy: -46.937 tors. eta vs tors. theta energy: -79.362 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: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1056.725650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.725650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.125650 (E_RNA) where: Base-Base interactions energy: -667.136 where: short stacking energy: -295.268 Base-Backbone interact. energy: -1.072 local terms energy: -294.917542 where: bonds (distance) C4'-P energy: -57.443 bonds (distance) P-C4' energy: -57.317 flat angles C4'-P-C4' energy: -60.480 flat angles P-C4'-P energy: -36.082 tors. eta vs tors. theta energy: -83.596 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: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1028.135952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.135952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.335952 (E_RNA) where: Base-Base interactions energy: -613.954 where: short stacking energy: -279.672 Base-Backbone interact. energy: -0.021 local terms energy: -322.361069 where: bonds (distance) C4'-P energy: -57.039 bonds (distance) P-C4' energy: -63.244 flat angles C4'-P-C4' energy: -60.480 flat angles P-C4'-P energy: -49.017 tors. eta vs tors. theta energy: -92.580 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: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -946.540923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.540923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.340923 (E_RNA) where: Base-Base interactions energy: -578.633 where: short stacking energy: -277.164 Base-Backbone interact. energy: -0.552 local terms energy: -279.156578 where: bonds (distance) C4'-P energy: -49.732 bonds (distance) P-C4' energy: -50.835 flat angles C4'-P-C4' energy: -56.011 flat angles P-C4'-P energy: -40.689 tors. eta vs tors. theta energy: -81.890 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: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -939.376932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.376932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.776932 (E_RNA) where: Base-Base interactions energy: -572.931 where: short stacking energy: -239.554 Base-Backbone interact. energy: -0.824 local terms energy: -272.022209 where: bonds (distance) C4'-P energy: -50.530 bonds (distance) P-C4' energy: -54.177 flat angles C4'-P-C4' energy: -59.446 flat angles P-C4'-P energy: -37.976 tors. eta vs tors. theta energy: -69.893 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: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -879.290035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.290035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.690035 (E_RNA) where: Base-Base interactions energy: -557.499 where: short stacking energy: -235.350 Base-Backbone interact. energy: -0.770 local terms energy: -227.421195 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -47.610 flat angles C4'-P-C4' energy: -55.778 flat angles P-C4'-P energy: -32.061 tors. eta vs tors. theta energy: -67.902 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: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -780.665621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.665621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.065621 (E_RNA) where: Base-Base interactions energy: -462.727 where: short stacking energy: -196.343 Base-Backbone interact. energy: -1.290 local terms energy: -223.048146 where: bonds (distance) C4'-P energy: -47.398 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -34.484 tors. eta vs tors. theta energy: -56.237 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: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -679.373302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.373302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.173302 (E_RNA) where: Base-Base interactions energy: -394.465 where: short stacking energy: -162.361 Base-Backbone interact. energy: -1.115 local terms energy: -195.593405 where: bonds (distance) C4'-P energy: -39.505 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -44.207 flat angles P-C4'-P energy: -33.514 tors. eta vs tors. theta energy: -42.460 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: 137 Temperature: 1.300000 Total energy: -626.175201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.175201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.375201 (E_RNA) where: Base-Base interactions energy: -338.300 where: short stacking energy: -142.349 Base-Backbone interact. energy: -1.315 local terms energy: -194.760126 where: bonds (distance) C4'-P energy: -54.510 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -45.298 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -31.314 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: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -517.354493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.354493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.354493 (E_RNA) where: Base-Base interactions energy: -262.047 where: short stacking energy: -116.899 Base-Backbone interact. energy: -1.051 local terms energy: -164.256890 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -48.233 flat angles P-C4'-P energy: -35.735 tors. eta vs tors. theta energy: -14.231 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: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1067.335240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.335240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.535240 (E_RNA) where: Base-Base interactions energy: -673.400 where: short stacking energy: -297.449 Base-Backbone interact. energy: -0.787 local terms energy: -301.347906 where: bonds (distance) C4'-P energy: -58.742 bonds (distance) P-C4' energy: -59.067 flat angles C4'-P-C4' energy: -60.760 flat angles P-C4'-P energy: -41.070 tors. eta vs tors. theta energy: -81.709 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: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1029.831982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.831982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.231982 (E_RNA) where: Base-Base interactions energy: -641.202 where: short stacking energy: -266.198 Base-Backbone interact. energy: -0.861 local terms energy: -294.168445 where: bonds (distance) C4'-P energy: -61.197 bonds (distance) P-C4' energy: -53.405 flat angles C4'-P-C4' energy: -59.641 flat angles P-C4'-P energy: -39.198 tors. eta vs tors. theta energy: -80.728 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: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1030.830429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.830429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.030429 (E_RNA) where: Base-Base interactions energy: -626.848 where: short stacking energy: -292.033 Base-Backbone interact. energy: -2.642 local terms energy: -309.540077 where: bonds (distance) C4'-P energy: -55.887 bonds (distance) P-C4' energy: -60.186 flat angles C4'-P-C4' energy: -57.194 flat angles P-C4'-P energy: -45.001 tors. eta vs tors. theta energy: -91.272 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: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -957.575944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.575944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.775944 (E_RNA) where: Base-Base interactions energy: -601.210 where: short stacking energy: -266.464 Base-Backbone interact. energy: 1.160 local terms energy: -265.726005 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -51.077 flat angles C4'-P-C4' energy: -48.794 flat angles P-C4'-P energy: -36.583 tors. eta vs tors. theta energy: -83.907 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: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -910.038084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.038084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.238084 (E_RNA) where: Base-Base interactions energy: -556.637 where: short stacking energy: -239.822 Base-Backbone interact. energy: -0.865 local terms energy: -260.735356 where: bonds (distance) C4'-P energy: -55.298 bonds (distance) P-C4' energy: -46.450 flat angles C4'-P-C4' energy: -52.490 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -73.843 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: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -926.536127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.536127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.736127 (E_RNA) where: Base-Base interactions energy: -563.393 where: short stacking energy: -236.151 Base-Backbone interact. energy: -0.903 local terms energy: -270.440036 where: bonds (distance) C4'-P energy: -54.453 bonds (distance) P-C4' energy: -56.016 flat angles C4'-P-C4' energy: -58.869 flat angles P-C4'-P energy: -34.387 tors. eta vs tors. theta energy: -66.716 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: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -794.434027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.434027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.034027 (E_RNA) where: Base-Base interactions energy: -477.425 where: short stacking energy: -200.846 Base-Backbone interact. energy: -1.144 local terms energy: -229.465445 where: bonds (distance) C4'-P energy: -48.965 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -43.468 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -58.856 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: 138 Temperature: 1.250000 Total energy: -674.244927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.244927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.444927 (E_RNA) where: Base-Base interactions energy: -375.911 where: short stacking energy: -146.698 Base-Backbone interact. energy: 2.402 local terms energy: -208.935936 where: bonds (distance) C4'-P energy: -51.227 bonds (distance) P-C4' energy: -50.596 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -31.424 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: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -680.582484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.582484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.382484 (E_RNA) where: Base-Base interactions energy: -365.717 where: short stacking energy: -168.162 Base-Backbone interact. energy: 0.035 local terms energy: -226.700332 where: bonds (distance) C4'-P energy: -51.675 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -54.462 flat angles P-C4'-P energy: -33.327 tors. eta vs tors. theta energy: -44.691 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: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -553.449193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.449193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.449193 (E_RNA) where: Base-Base interactions energy: -298.762 where: short stacking energy: -121.151 Base-Backbone interact. energy: -1.641 local terms energy: -163.046644 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -48.876 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -13.014 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: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1075.127897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.127897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.127897 (E_RNA) where: Base-Base interactions energy: -670.614 where: short stacking energy: -296.365 Base-Backbone interact. energy: 0.035 local terms energy: -314.549113 where: bonds (distance) C4'-P energy: -57.727 bonds (distance) P-C4' energy: -56.323 flat angles C4'-P-C4' energy: -70.404 flat angles P-C4'-P energy: -43.188 tors. eta vs tors. theta energy: -86.908 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: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1031.667671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.667671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.867671 (E_RNA) where: Base-Base interactions energy: -639.606 where: short stacking energy: -273.074 Base-Backbone interact. energy: -1.716 local terms energy: -298.544946 where: bonds (distance) C4'-P energy: -54.570 bonds (distance) P-C4' energy: -54.698 flat angles C4'-P-C4' energy: -61.486 flat angles P-C4'-P energy: -45.307 tors. eta vs tors. theta energy: -82.484 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: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1024.388410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.388410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.588410 (E_RNA) where: Base-Base interactions energy: -638.265 where: short stacking energy: -281.223 Base-Backbone interact. energy: 2.098 local terms energy: -296.422205 where: bonds (distance) C4'-P energy: -49.646 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -61.438 flat angles P-C4'-P energy: -40.022 tors. eta vs tors. theta energy: -95.761 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: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -945.053861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.053861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.253861 (E_RNA) where: Base-Base interactions energy: -573.800 where: short stacking energy: -247.599 Base-Backbone interact. energy: -1.065 local terms energy: -278.388175 where: bonds (distance) C4'-P energy: -51.394 bonds (distance) P-C4' energy: -55.213 flat angles C4'-P-C4' energy: -59.047 flat angles P-C4'-P energy: -36.579 tors. eta vs tors. theta energy: -76.156 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: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -875.634003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.634003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.034003 (E_RNA) where: Base-Base interactions energy: -548.833 where: short stacking energy: -229.183 Base-Backbone interact. energy: -0.316 local terms energy: -232.885493 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -54.611 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -57.139 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: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -896.071471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.071471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.871471 (E_RNA) where: Base-Base interactions energy: -552.758 where: short stacking energy: -232.570 Base-Backbone interact. energy: -0.260 local terms energy: -254.853412 where: bonds (distance) C4'-P energy: -52.433 bonds (distance) P-C4' energy: -44.631 flat angles C4'-P-C4' energy: -55.643 flat angles P-C4'-P energy: -37.253 tors. eta vs tors. theta energy: -64.893 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: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -772.853356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.853356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.253356 (E_RNA) where: Base-Base interactions energy: -451.934 where: short stacking energy: -195.290 Base-Backbone interact. energy: -1.594 local terms energy: -225.725183 where: bonds (distance) C4'-P energy: -46.103 bonds (distance) P-C4' energy: -45.900 flat angles C4'-P-C4' energy: -47.138 flat angles P-C4'-P energy: -36.216 tors. eta vs tors. theta energy: -50.369 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: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -667.516465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.516465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.516465 (E_RNA) where: Base-Base interactions energy: -401.025 where: short stacking energy: -167.886 Base-Backbone interact. energy: -0.597 local terms energy: -175.893981 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -29.489 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: 139 Temperature: 1.300000 Total energy: -656.492524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.492524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.892524 (E_RNA) where: Base-Base interactions energy: -364.535 where: short stacking energy: -183.601 Base-Backbone interact. energy: -0.316 local terms energy: -198.041336 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -34.904 flat angles C4'-P-C4' energy: -40.232 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -45.994 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: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -562.359961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.359961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.759961 (E_RNA) where: Base-Base interactions energy: -290.856 where: short stacking energy: -128.375 Base-Backbone interact. energy: 1.276 local terms energy: -179.180325 where: bonds (distance) C4'-P energy: -43.411 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -39.498 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -32.688 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: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1038.697292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.697292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.097292 (E_RNA) where: Base-Base interactions energy: -651.071 where: short stacking energy: -282.904 Base-Backbone interact. energy: -0.116 local terms energy: -293.910582 where: bonds (distance) C4'-P energy: -54.737 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -62.049 flat angles P-C4'-P energy: -44.079 tors. eta vs tors. theta energy: -86.426 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: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1047.255456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.255456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.655456 (E_RNA) where: Base-Base interactions energy: -646.885 where: short stacking energy: -301.972 Base-Backbone interact. energy: -1.336 local terms energy: -305.434450 where: bonds (distance) C4'-P energy: -58.385 bonds (distance) P-C4' energy: -48.575 flat angles C4'-P-C4' energy: -62.026 flat angles P-C4'-P energy: -45.323 tors. eta vs tors. theta energy: -91.126 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: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1017.231983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.231983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.231983 (E_RNA) where: Base-Base interactions energy: -632.557 where: short stacking energy: -289.773 Base-Backbone interact. energy: 0.373 local terms energy: -295.048121 where: bonds (distance) C4'-P energy: -50.354 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -65.023 flat angles P-C4'-P energy: -43.817 tors. eta vs tors. theta energy: -91.721 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: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -962.641288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.641288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.841288 (E_RNA) where: Base-Base interactions energy: -577.102 where: short stacking energy: -261.717 Base-Backbone interact. energy: -0.860 local terms energy: -292.878600 where: bonds (distance) C4'-P energy: -48.148 bonds (distance) P-C4' energy: -58.135 flat angles C4'-P-C4' energy: -57.623 flat angles P-C4'-P energy: -49.612 tors. eta vs tors. theta energy: -79.360 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: 5, replica: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -912.252975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.252975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.652975 (E_RNA) where: Base-Base interactions energy: -553.852 where: short stacking energy: -230.322 Base-Backbone interact. energy: -0.413 local terms energy: -264.388333 where: bonds (distance) C4'-P energy: -55.073 bonds (distance) P-C4' energy: -50.528 flat angles C4'-P-C4' energy: -53.317 flat angles P-C4'-P energy: -42.516 tors. eta vs tors. theta energy: -62.954 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: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -884.386196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.386196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.586196 (E_RNA) where: Base-Base interactions energy: -549.501 where: short stacking energy: -234.765 Base-Backbone interact. energy: 0.038 local terms energy: -243.123202 where: bonds (distance) C4'-P energy: -49.525 bonds (distance) P-C4' energy: -44.634 flat angles C4'-P-C4' energy: -52.784 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -73.497 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: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -799.804654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.804654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.804654 (E_RNA) where: Base-Base interactions energy: -464.925 where: short stacking energy: -210.828 Base-Backbone interact. energy: -1.480 local terms energy: -243.399997 where: bonds (distance) C4'-P energy: -46.174 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -54.989 flat angles P-C4'-P energy: -39.753 tors. eta vs tors. theta energy: -55.138 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: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -701.148740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.148740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.948740 (E_RNA) where: Base-Base interactions energy: -405.003 where: short stacking energy: -164.448 Base-Backbone interact. energy: 2.259 local terms energy: -210.204917 where: bonds (distance) C4'-P energy: -40.436 bonds (distance) P-C4' energy: -50.389 flat angles C4'-P-C4' energy: -50.197 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -40.243 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: 140 Temperature: 1.300000 Total energy: -645.104774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.104774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.504774 (E_RNA) where: Base-Base interactions energy: -353.435 where: short stacking energy: -148.169 Base-Backbone interact. energy: -0.582 local terms energy: -197.488005 where: bonds (distance) C4'-P energy: -50.976 bonds (distance) P-C4' energy: -45.294 flat angles C4'-P-C4' energy: -43.063 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -32.675 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: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -551.405173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.405173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.605173 (E_RNA) where: Base-Base interactions energy: -279.895 where: short stacking energy: -123.952 Base-Backbone interact. energy: 0.045 local terms energy: -179.755533 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -48.528 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -25.229 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: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1052.380922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.380922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.580922 (E_RNA) where: Base-Base interactions energy: -672.150 where: short stacking energy: -274.723 Base-Backbone interact. energy: -1.537 local terms energy: -286.894106 where: bonds (distance) C4'-P energy: -52.953 bonds (distance) P-C4' energy: -58.460 flat angles C4'-P-C4' energy: -56.508 flat angles P-C4'-P energy: -42.864 tors. eta vs tors. theta energy: -76.108 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: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1038.030852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.030852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.430852 (E_RNA) where: Base-Base interactions energy: -656.532 where: short stacking energy: -275.483 Base-Backbone interact. energy: -1.010 local terms energy: -286.888611 where: bonds (distance) C4'-P energy: -54.260 bonds (distance) P-C4' energy: -54.286 flat angles C4'-P-C4' energy: -47.642 flat angles P-C4'-P energy: -42.404 tors. eta vs tors. theta energy: -88.297 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: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1024.213860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.213860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.613860 (E_RNA) where: Base-Base interactions energy: -630.354 where: short stacking energy: -292.572 Base-Backbone interact. energy: 0.303 local terms energy: -300.562806 where: bonds (distance) C4'-P energy: -55.614 bonds (distance) P-C4' energy: -54.592 flat angles C4'-P-C4' energy: -53.740 flat angles P-C4'-P energy: -48.337 tors. eta vs tors. theta energy: -88.281 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: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -932.246747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.246747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.246747 (E_RNA) where: Base-Base interactions energy: -564.800 where: short stacking energy: -251.967 Base-Backbone interact. energy: -1.544 local terms energy: -275.903419 where: bonds (distance) C4'-P energy: -48.245 bonds (distance) P-C4' energy: -54.477 flat angles C4'-P-C4' energy: -54.247 flat angles P-C4'-P energy: -42.134 tors. eta vs tors. theta energy: -76.801 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: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -909.750370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.750370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.950370 (E_RNA) where: Base-Base interactions energy: -554.168 where: short stacking energy: -229.176 Base-Backbone interact. energy: -2.703 local terms energy: -261.079271 where: bonds (distance) C4'-P energy: -45.458 bonds (distance) P-C4' energy: -55.349 flat angles C4'-P-C4' energy: -58.284 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -72.277 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: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -874.256088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.256088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.056088 (E_RNA) where: Base-Base interactions energy: -522.196 where: short stacking energy: -240.758 Base-Backbone interact. energy: -1.054 local terms energy: -262.806406 where: bonds (distance) C4'-P energy: -51.825 bonds (distance) P-C4' energy: -47.509 flat angles C4'-P-C4' energy: -60.706 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -69.480 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: 7, replica: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -808.599260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.599260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.999260 (E_RNA) where: Base-Base interactions energy: -477.694 where: short stacking energy: -211.892 Base-Backbone interact. energy: -1.262 local terms energy: -236.042872 where: bonds (distance) C4'-P energy: -49.837 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -55.098 flat angles P-C4'-P energy: -34.231 tors. eta vs tors. theta energy: -53.951 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: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -715.173579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.173579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.373579 (E_RNA) where: Base-Base interactions energy: -427.710 where: short stacking energy: -185.356 Base-Backbone interact. energy: 0.772 local terms energy: -205.435552 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -48.461 flat angles C4'-P-C4' energy: -58.456 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -48.729 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: 141 Temperature: 1.300000 Total energy: -645.452517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.452517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.852517 (E_RNA) where: Base-Base interactions energy: -361.000 where: short stacking energy: -148.598 Base-Backbone interact. energy: -0.321 local terms energy: -190.531323 where: bonds (distance) C4'-P energy: -51.670 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -39.290 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -30.765 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: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -623.225079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.225079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.825079 (E_RNA) where: Base-Base interactions energy: -344.179 where: short stacking energy: -161.257 Base-Backbone interact. energy: -0.784 local terms energy: -191.861996 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -45.815 flat angles C4'-P-C4' energy: -48.063 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -35.510 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: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1053.166846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.166846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.366846 (E_RNA) where: Base-Base interactions energy: -676.439 where: short stacking energy: -274.817 Base-Backbone interact. energy: -1.949 local terms energy: -282.978632 where: bonds (distance) C4'-P energy: -49.219 bonds (distance) P-C4' energy: -50.916 flat angles C4'-P-C4' energy: -67.893 flat angles P-C4'-P energy: -41.149 tors. eta vs tors. theta energy: -73.801 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: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1044.259124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.259124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.259124 (E_RNA) where: Base-Base interactions energy: -649.717 where: short stacking energy: -284.368 Base-Backbone interact. energy: -1.503 local terms energy: -303.039615 where: bonds (distance) C4'-P energy: -59.032 bonds (distance) P-C4' energy: -49.676 flat angles C4'-P-C4' energy: -58.809 flat angles P-C4'-P energy: -43.697 tors. eta vs tors. theta energy: -91.825 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: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1006.461010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.461010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.661010 (E_RNA) where: Base-Base interactions energy: -606.361 where: short stacking energy: -272.021 Base-Backbone interact. energy: 0.408 local terms energy: -308.707905 where: bonds (distance) C4'-P energy: -65.916 bonds (distance) P-C4' energy: -55.645 flat angles C4'-P-C4' energy: -56.644 flat angles P-C4'-P energy: -44.611 tors. eta vs tors. theta energy: -85.891 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: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -930.891269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.891269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.091269 (E_RNA) where: Base-Base interactions energy: -562.648 where: short stacking energy: -256.516 Base-Backbone interact. energy: -0.368 local terms energy: -276.075800 where: bonds (distance) C4'-P energy: -44.530 bonds (distance) P-C4' energy: -54.860 flat angles C4'-P-C4' energy: -54.711 flat angles P-C4'-P energy: -37.372 tors. eta vs tors. theta energy: -84.602 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: 5, replica: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -928.889816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.889816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.089816 (E_RNA) where: Base-Base interactions energy: -567.679 where: short stacking energy: -260.457 Base-Backbone interact. energy: -0.686 local terms energy: -268.724855 where: bonds (distance) C4'-P energy: -45.890 bonds (distance) P-C4' energy: -56.266 flat angles C4'-P-C4' energy: -58.413 flat angles P-C4'-P energy: -36.775 tors. eta vs tors. theta energy: -71.382 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: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -825.280548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.280548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.680548 (E_RNA) where: Base-Base interactions energy: -499.981 where: short stacking energy: -205.929 Base-Backbone interact. energy: -1.410 local terms energy: -230.289734 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -50.312 flat angles P-C4'-P energy: -40.817 tors. eta vs tors. theta energy: -58.451 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: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -844.421998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.421998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.821998 (E_RNA) where: Base-Base interactions energy: -498.554 where: short stacking energy: -214.100 Base-Backbone interact. energy: -0.211 local terms energy: -252.056675 where: bonds (distance) C4'-P energy: -45.045 bonds (distance) P-C4' energy: -52.310 flat angles C4'-P-C4' energy: -54.214 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -64.679 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: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -726.810565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.810565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.410565 (E_RNA) where: Base-Base interactions energy: -421.608 where: short stacking energy: -180.372 Base-Backbone interact. energy: -1.119 local terms energy: -217.683149 where: bonds (distance) C4'-P energy: -50.421 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -46.480 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: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -634.625398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.625398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.425398 (E_RNA) where: Base-Base interactions energy: -343.645 where: short stacking energy: -150.232 Base-Backbone interact. energy: -0.786 local terms energy: -201.994431 where: bonds (distance) C4'-P energy: -48.885 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -40.642 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: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -569.462431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.462431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.262431 (E_RNA) where: Base-Base interactions energy: -286.846 where: short stacking energy: -131.261 Base-Backbone interact. energy: 0.581 local terms energy: -194.997800 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -50.452 flat angles C4'-P-C4' energy: -47.916 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -30.494 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: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1048.504169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.504169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.704169 (E_RNA) where: Base-Base interactions energy: -668.376 where: short stacking energy: -276.494 Base-Backbone interact. energy: -0.865 local terms energy: -287.463252 where: bonds (distance) C4'-P energy: -49.072 bonds (distance) P-C4' energy: -57.235 flat angles C4'-P-C4' energy: -64.882 flat angles P-C4'-P energy: -35.603 tors. eta vs tors. theta energy: -80.671 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: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1038.295121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.295121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.695121 (E_RNA) where: Base-Base interactions energy: -637.899 where: short stacking energy: -277.381 Base-Backbone interact. energy: -1.382 local terms energy: -305.413640 where: bonds (distance) C4'-P energy: -57.617 bonds (distance) P-C4' energy: -53.938 flat angles C4'-P-C4' energy: -65.559 flat angles P-C4'-P energy: -42.251 tors. eta vs tors. theta energy: -86.050 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: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1009.772692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.772692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.172692 (E_RNA) where: Base-Base interactions energy: -629.974 where: short stacking energy: -289.003 Base-Backbone interact. energy: -1.560 local terms energy: -284.638830 where: bonds (distance) C4'-P energy: -48.125 bonds (distance) P-C4' energy: -51.768 flat angles C4'-P-C4' energy: -62.275 flat angles P-C4'-P energy: -37.161 tors. eta vs tors. theta energy: -85.309 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: 4, replica: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -958.386287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.386287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.586287 (E_RNA) where: Base-Base interactions energy: -598.636 where: short stacking energy: -247.416 Base-Backbone interact. energy: -0.311 local terms energy: -267.639356 where: bonds (distance) C4'-P energy: -53.144 bonds (distance) P-C4' energy: -57.048 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -75.606 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: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -928.010611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.010611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.210611 (E_RNA) where: Base-Base interactions energy: -564.531 where: short stacking energy: -260.102 Base-Backbone interact. energy: -2.030 local terms energy: -269.650003 where: bonds (distance) C4'-P energy: -51.951 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -54.565 flat angles P-C4'-P energy: -39.654 tors. eta vs tors. theta energy: -80.199 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: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -841.652968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.652968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.852968 (E_RNA) where: Base-Base interactions energy: -502.285 where: short stacking energy: -236.021 Base-Backbone interact. energy: -1.100 local terms energy: -246.467456 where: bonds (distance) C4'-P energy: -46.921 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -56.769 flat angles P-C4'-P energy: -37.322 tors. eta vs tors. theta energy: -63.439 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: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -832.250853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.250853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.250853 (E_RNA) where: Base-Base interactions energy: -503.617 where: short stacking energy: -233.774 Base-Backbone interact. energy: -0.668 local terms energy: -237.966170 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -51.142 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -69.367 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: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -756.473598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.473598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.873598 (E_RNA) where: Base-Base interactions energy: -457.905 where: short stacking energy: -207.524 Base-Backbone interact. energy: -0.305 local terms energy: -213.663400 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -40.245 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -54.276 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: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -634.205884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.205884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.205884 (E_RNA) where: Base-Base interactions energy: -377.048 where: short stacking energy: -173.967 Base-Backbone interact. energy: 1.149 local terms energy: -168.307158 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -45.798 flat angles C4'-P-C4' energy: -44.999 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -26.847 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: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -583.732853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.732853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.932853 (E_RNA) where: Base-Base interactions energy: -309.331 where: short stacking energy: -145.709 Base-Backbone interact. energy: 0.288 local terms energy: -182.889786 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -47.825 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -28.125 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: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1070.921385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.921385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.321385 (E_RNA) where: Base-Base interactions energy: -679.535 where: short stacking energy: -303.755 Base-Backbone interact. energy: 1.514 local terms energy: -299.300206 where: bonds (distance) C4'-P energy: -53.519 bonds (distance) P-C4' energy: -57.782 flat angles C4'-P-C4' energy: -60.583 flat angles P-C4'-P energy: -42.541 tors. eta vs tors. theta energy: -84.874 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: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1026.632926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.632926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.832926 (E_RNA) where: Base-Base interactions energy: -648.469 where: short stacking energy: -276.338 Base-Backbone interact. energy: -0.166 local terms energy: -286.198663 where: bonds (distance) C4'-P energy: -49.081 bonds (distance) P-C4' energy: -52.991 flat angles C4'-P-C4' energy: -61.719 flat angles P-C4'-P energy: -44.104 tors. eta vs tors. theta energy: -78.304 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: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1016.451943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.451943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.651943 (E_RNA) where: Base-Base interactions energy: -634.797 where: short stacking energy: -287.536 Base-Backbone interact. energy: 0.257 local terms energy: -290.112475 where: bonds (distance) C4'-P energy: -46.774 bonds (distance) P-C4' energy: -58.491 flat angles C4'-P-C4' energy: -54.840 flat angles P-C4'-P energy: -43.402 tors. eta vs tors. theta energy: -86.605 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: 4, replica: 9 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -938.938544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.938544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.338544 (E_RNA) where: Base-Base interactions energy: -584.481 where: short stacking energy: -253.881 Base-Backbone interact. energy: -0.153 local terms energy: -260.704248 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -50.734 flat angles C4'-P-C4' energy: -50.976 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -77.598 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: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -950.264408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.264408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.464408 (E_RNA) where: Base-Base interactions energy: -586.521 where: short stacking energy: -249.161 Base-Backbone interact. energy: -1.410 local terms energy: -270.533421 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -52.462 flat angles C4'-P-C4' energy: -51.926 flat angles P-C4'-P energy: -40.640 tors. eta vs tors. theta energy: -82.771 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: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -848.624943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.624943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.024943 (E_RNA) where: Base-Base interactions energy: -511.286 where: short stacking energy: -212.640 Base-Backbone interact. energy: -0.599 local terms energy: -243.140035 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -37.662 flat angles C4'-P-C4' energy: -53.949 flat angles P-C4'-P energy: -37.737 tors. eta vs tors. theta energy: -67.646 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: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -823.347359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.347359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.747359 (E_RNA) where: Base-Base interactions energy: -493.458 where: short stacking energy: -219.308 Base-Backbone interact. energy: -0.713 local terms energy: -235.576180 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -55.124 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -66.078 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: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -715.240513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.240513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.240513 (E_RNA) where: Base-Base interactions energy: -421.159 where: short stacking energy: -182.634 Base-Backbone interact. energy: -0.554 local terms energy: -212.527754 where: bonds (distance) C4'-P energy: -47.422 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -45.492 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: 9, replica: 5 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -644.073819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.073819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.073819 (E_RNA) where: Base-Base interactions energy: -347.961 where: short stacking energy: -155.183 Base-Backbone interact. energy: -0.616 local terms energy: -205.496858 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -49.704 flat angles P-C4'-P energy: -36.779 tors. eta vs tors. theta energy: -30.113 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: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -590.108098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.108098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.508098 (E_RNA) where: Base-Base interactions energy: -309.560 where: short stacking energy: -121.972 Base-Backbone interact. energy: 1.659 local terms energy: -188.607412 where: bonds (distance) C4'-P energy: -51.340 bonds (distance) P-C4' energy: -37.074 flat angles C4'-P-C4' energy: -45.557 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -27.324 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: 145 Temperature: 0.900000 Total energy: -1059.123799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.123799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.523799 (E_RNA) where: Base-Base interactions energy: -670.183 where: short stacking energy: -283.594 Base-Backbone interact. energy: -0.512 local terms energy: -294.828395 where: bonds (distance) C4'-P energy: -61.772 bonds (distance) P-C4' energy: -52.298 flat angles C4'-P-C4' energy: -62.577 flat angles P-C4'-P energy: -35.714 tors. eta vs tors. theta energy: -82.468 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: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1032.758480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.758480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.158480 (E_RNA) where: Base-Base interactions energy: -653.247 where: short stacking energy: -263.073 Base-Backbone interact. energy: -0.523 local terms energy: -285.388941 where: bonds (distance) C4'-P energy: -58.036 bonds (distance) P-C4' energy: -50.412 flat angles C4'-P-C4' energy: -57.194 flat angles P-C4'-P energy: -36.034 tors. eta vs tors. theta energy: -83.713 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: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1014.945099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.945099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.345099 (E_RNA) where: Base-Base interactions energy: -649.517 where: short stacking energy: -264.649 Base-Backbone interact. energy: -1.969 local terms energy: -269.859602 where: bonds (distance) C4'-P energy: -54.925 bonds (distance) P-C4' energy: -44.588 flat angles C4'-P-C4' energy: -50.577 flat angles P-C4'-P energy: -40.382 tors. eta vs tors. theta energy: -79.387 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: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -974.145756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.145756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.145756 (E_RNA) where: Base-Base interactions energy: -614.780 where: short stacking energy: -271.530 Base-Backbone interact. energy: 0.098 local terms energy: -269.463613 where: bonds (distance) C4'-P energy: -53.653 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -53.363 flat angles P-C4'-P energy: -37.176 tors. eta vs tors. theta energy: -80.006 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: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -930.662356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.662356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.662356 (E_RNA) where: Base-Base interactions energy: -565.680 where: short stacking energy: -238.202 Base-Backbone interact. energy: -0.508 local terms energy: -274.474966 where: bonds (distance) C4'-P energy: -54.116 bonds (distance) P-C4' energy: -48.128 flat angles C4'-P-C4' energy: -57.205 flat angles P-C4'-P energy: -44.130 tors. eta vs tors. theta energy: -70.896 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: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -880.686839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.686839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.086839 (E_RNA) where: Base-Base interactions energy: -538.808 where: short stacking energy: -237.891 Base-Backbone interact. energy: -0.632 local terms energy: -247.647087 where: bonds (distance) C4'-P energy: -48.944 bonds (distance) P-C4' energy: -45.841 flat angles C4'-P-C4' energy: -52.783 flat angles P-C4'-P energy: -34.094 tors. eta vs tors. theta energy: -65.984 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: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -847.817068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.817068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.017068 (E_RNA) where: Base-Base interactions energy: -492.669 where: short stacking energy: -235.191 Base-Backbone interact. energy: -0.102 local terms energy: -263.246581 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -55.203 flat angles C4'-P-C4' energy: -60.839 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -72.338 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: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -727.515805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.515805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.315805 (E_RNA) where: Base-Base interactions energy: -425.186 where: short stacking energy: -178.125 Base-Backbone interact. energy: -0.203 local terms energy: -213.926636 where: bonds (distance) C4'-P energy: -48.697 bonds (distance) P-C4' energy: -47.518 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -35.626 tors. eta vs tors. theta energy: -41.211 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: 145 Temperature: 1.300000 Total energy: -584.029148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.029148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.229148 (E_RNA) where: Base-Base interactions energy: -316.326 where: short stacking energy: -130.454 Base-Backbone interact. energy: -1.075 local terms energy: -174.828529 where: bonds (distance) C4'-P energy: -45.941 bonds (distance) P-C4' energy: -49.605 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -12.600 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: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -569.430048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.430048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.230048 (E_RNA) where: Base-Base interactions energy: -293.663 where: short stacking energy: -139.127 Base-Backbone interact. energy: -1.167 local terms energy: -186.400258 where: bonds (distance) C4'-P energy: -46.074 bonds (distance) P-C4' energy: -53.812 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -27.970 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: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1074.362062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.362062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.762062 (E_RNA) where: Base-Base interactions energy: -673.987 where: short stacking energy: -282.248 Base-Backbone interact. energy: 0.657 local terms energy: -307.432836 where: bonds (distance) C4'-P energy: -52.126 bonds (distance) P-C4' energy: -56.982 flat angles C4'-P-C4' energy: -67.026 flat angles P-C4'-P energy: -43.504 tors. eta vs tors. theta energy: -87.795 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: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1028.165066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.165066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.165066 (E_RNA) where: Base-Base interactions energy: -641.850 where: short stacking energy: -284.231 Base-Backbone interact. energy: -0.911 local terms energy: -295.404022 where: bonds (distance) C4'-P energy: -51.773 bonds (distance) P-C4' energy: -58.897 flat angles C4'-P-C4' energy: -58.583 flat angles P-C4'-P energy: -34.418 tors. eta vs tors. theta energy: -91.733 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: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1015.003031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.003031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.003031 (E_RNA) where: Base-Base interactions energy: -654.795 where: short stacking energy: -277.862 Base-Backbone interact. energy: 2.198 local terms energy: -272.405241 where: bonds (distance) C4'-P energy: -46.148 bonds (distance) P-C4' energy: -52.575 flat angles C4'-P-C4' energy: -60.969 flat angles P-C4'-P energy: -31.321 tors. eta vs tors. theta energy: -81.392 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: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -959.096047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.096047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.296047 (E_RNA) where: Base-Base interactions energy: -606.748 where: short stacking energy: -249.871 Base-Backbone interact. energy: -1.361 local terms energy: -259.186729 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -55.336 flat angles P-C4'-P energy: -38.828 tors. eta vs tors. theta energy: -78.030 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: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -928.472280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.472280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.672280 (E_RNA) where: Base-Base interactions energy: -581.959 where: short stacking energy: -238.868 Base-Backbone interact. energy: -0.840 local terms energy: -253.873105 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -62.216 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -68.933 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: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -843.679206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.679206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.079206 (E_RNA) where: Base-Base interactions energy: -500.638 where: short stacking energy: -207.500 Base-Backbone interact. energy: -0.770 local terms energy: -248.671637 where: bonds (distance) C4'-P energy: -45.057 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -58.075 flat angles P-C4'-P energy: -42.417 tors. eta vs tors. theta energy: -56.773 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: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -831.930692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.930692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.130692 (E_RNA) where: Base-Base interactions energy: -488.376 where: short stacking energy: -203.652 Base-Backbone interact. energy: 0.352 local terms energy: -252.107023 where: bonds (distance) C4'-P energy: -54.598 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -53.578 flat angles P-C4'-P energy: -34.608 tors. eta vs tors. theta energy: -61.239 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: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -683.099882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.099882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.099882 (E_RNA) where: Base-Base interactions energy: -408.675 where: short stacking energy: -156.294 Base-Backbone interact. energy: -1.730 local terms energy: -182.694312 where: bonds (distance) C4'-P energy: -39.113 bonds (distance) P-C4' energy: -46.000 flat angles C4'-P-C4' energy: -37.835 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -30.756 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: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -587.593850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.593850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.993850 (E_RNA) where: Base-Base interactions energy: -318.387 where: short stacking energy: -140.287 Base-Backbone interact. energy: 0.401 local terms energy: -194.007521 where: bonds (distance) C4'-P energy: -53.325 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -50.089 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -28.660 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: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -565.813416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.813416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.013416 (E_RNA) where: Base-Base interactions energy: -296.241 where: short stacking energy: -124.832 Base-Backbone interact. energy: 1.990 local terms energy: -179.761653 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -55.300 flat angles C4'-P-C4' energy: -43.627 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -18.700 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: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1063.969629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.969629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.169629 (E_RNA) where: Base-Base interactions energy: -676.323 where: short stacking energy: -285.018 Base-Backbone interact. energy: -1.364 local terms energy: -294.483194 where: bonds (distance) C4'-P energy: -52.857 bonds (distance) P-C4' energy: -59.379 flat angles C4'-P-C4' energy: -56.458 flat angles P-C4'-P energy: -41.884 tors. eta vs tors. theta energy: -83.905 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: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1034.023432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.023432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.423432 (E_RNA) where: Base-Base interactions energy: -635.708 where: short stacking energy: -288.167 Base-Backbone interact. energy: 0.667 local terms energy: -305.382945 where: bonds (distance) C4'-P energy: -49.660 bonds (distance) P-C4' energy: -58.403 flat angles C4'-P-C4' energy: -61.727 flat angles P-C4'-P energy: -46.453 tors. eta vs tors. theta energy: -89.141 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: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1001.361970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.361970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.561970 (E_RNA) where: Base-Base interactions energy: -643.486 where: short stacking energy: -281.829 Base-Backbone interact. energy: -0.614 local terms energy: -265.462870 where: bonds (distance) C4'-P energy: -53.358 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -59.229 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -79.212 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: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -944.046309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.046309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.446309 (E_RNA) where: Base-Base interactions energy: -588.571 where: short stacking energy: -242.177 Base-Backbone interact. energy: -1.035 local terms energy: -260.840876 where: bonds (distance) C4'-P energy: -55.109 bonds (distance) P-C4' energy: -53.705 flat angles C4'-P-C4' energy: -53.479 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -67.573 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: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -942.805624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.805624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.605624 (E_RNA) where: Base-Base interactions energy: -576.337 where: short stacking energy: -253.418 Base-Backbone interact. energy: 0.077 local terms energy: -278.345816 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -58.400 flat angles C4'-P-C4' energy: -58.009 flat angles P-C4'-P energy: -40.619 tors. eta vs tors. theta energy: -82.808 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: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -867.999621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.999621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.999621 (E_RNA) where: Base-Base interactions energy: -540.620 where: short stacking energy: -222.736 Base-Backbone interact. energy: -0.571 local terms energy: -236.808813 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -48.063 flat angles C4'-P-C4' energy: -45.282 flat angles P-C4'-P energy: -36.091 tors. eta vs tors. theta energy: -61.203 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: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -812.640260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.640260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.040260 (E_RNA) where: Base-Base interactions energy: -476.771 where: short stacking energy: -201.845 Base-Backbone interact. energy: -0.845 local terms energy: -241.424357 where: bonds (distance) C4'-P energy: -43.353 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -42.564 tors. eta vs tors. theta energy: -64.356 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: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -726.449321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.449321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.649321 (E_RNA) where: Base-Base interactions energy: -447.991 where: short stacking energy: -189.115 Base-Backbone interact. energy: -0.848 local terms energy: -185.810433 where: bonds (distance) C4'-P energy: -43.789 bonds (distance) P-C4' energy: -40.685 flat angles C4'-P-C4' energy: -39.299 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -41.268 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: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -580.627915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.627915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.627915 (E_RNA) where: Base-Base interactions energy: -313.111 where: short stacking energy: -134.685 Base-Backbone interact. energy: 0.136 local terms energy: -177.652479 where: bonds (distance) C4'-P energy: -45.458 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -47.028 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -25.056 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: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -569.890909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.890909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.290909 (E_RNA) where: Base-Base interactions energy: -301.302 where: short stacking energy: -136.049 Base-Backbone interact. energy: 0.251 local terms energy: -175.240364 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -46.633 flat angles C4'-P-C4' energy: -42.154 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -11.970 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: 148 Temperature: 0.900000 Total energy: -1067.572567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.572567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.972567 (E_RNA) where: Base-Base interactions energy: -670.046 where: short stacking energy: -294.650 Base-Backbone interact. energy: -0.821 local terms energy: -303.105079 where: bonds (distance) C4'-P energy: -49.290 bonds (distance) P-C4' energy: -64.282 flat angles C4'-P-C4' energy: -63.245 flat angles P-C4'-P energy: -38.801 tors. eta vs tors. theta energy: -87.487 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: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1039.169146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.169146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.569146 (E_RNA) where: Base-Base interactions energy: -636.060 where: short stacking energy: -285.229 Base-Backbone interact. energy: -0.381 local terms energy: -309.128124 where: bonds (distance) C4'-P energy: -56.549 bonds (distance) P-C4' energy: -59.888 flat angles C4'-P-C4' energy: -62.554 flat angles P-C4'-P energy: -38.004 tors. eta vs tors. theta energy: -92.133 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: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1008.023030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.023030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.423030 (E_RNA) where: Base-Base interactions energy: -628.898 where: short stacking energy: -257.135 Base-Backbone interact. energy: -0.243 local terms energy: -285.282667 where: bonds (distance) C4'-P energy: -58.783 bonds (distance) P-C4' energy: -50.647 flat angles C4'-P-C4' energy: -58.869 flat angles P-C4'-P energy: -36.299 tors. eta vs tors. theta energy: -80.684 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: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -934.106689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.106689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.506689 (E_RNA) where: Base-Base interactions energy: -591.198 where: short stacking energy: -250.396 Base-Backbone interact. energy: 0.946 local terms energy: -250.254763 where: bonds (distance) C4'-P energy: -49.801 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -51.344 flat angles P-C4'-P energy: -37.708 tors. eta vs tors. theta energy: -71.172 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: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -936.128917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.128917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.328917 (E_RNA) where: Base-Base interactions energy: -567.034 where: short stacking energy: -236.063 Base-Backbone interact. energy: -0.500 local terms energy: -276.794853 where: bonds (distance) C4'-P energy: -54.171 bonds (distance) P-C4' energy: -53.737 flat angles C4'-P-C4' energy: -57.611 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -79.991 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: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -860.721765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.721765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.121765 (E_RNA) where: Base-Base interactions energy: -533.637 where: short stacking energy: -235.147 Base-Backbone interact. energy: -0.602 local terms energy: -232.883309 where: bonds (distance) C4'-P energy: -34.026 bonds (distance) P-C4' energy: -50.576 flat angles C4'-P-C4' energy: -50.197 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -68.697 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: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -822.349058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.349058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.149058 (E_RNA) where: Base-Base interactions energy: -475.230 where: short stacking energy: -217.399 Base-Backbone interact. energy: -0.204 local terms energy: -258.714990 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -46.727 flat angles C4'-P-C4' energy: -58.360 flat angles P-C4'-P energy: -40.247 tors. eta vs tors. theta energy: -68.415 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: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -717.680484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.680484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.280484 (E_RNA) where: Base-Base interactions energy: -425.465 where: short stacking energy: -174.844 Base-Backbone interact. energy: -1.357 local terms energy: -204.458933 where: bonds (distance) C4'-P energy: -39.463 bonds (distance) P-C4' energy: -46.396 flat angles C4'-P-C4' energy: -58.990 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -43.164 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: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -585.532295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.532295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.732295 (E_RNA) where: Base-Base interactions energy: -314.075 where: short stacking energy: -143.498 Base-Backbone interact. energy: -0.864 local terms energy: -178.793715 where: bonds (distance) C4'-P energy: -52.919 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -26.803 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: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -596.623034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.623034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.423034 (E_RNA) where: Base-Base interactions energy: -306.168 where: short stacking energy: -124.395 Base-Backbone interact. energy: -2.527 local terms energy: -199.728473 where: bonds (distance) C4'-P energy: -38.632 bonds (distance) P-C4' energy: -54.344 flat angles C4'-P-C4' energy: -53.514 flat angles P-C4'-P energy: -38.386 tors. eta vs tors. theta energy: -14.854 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: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1055.499116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.499116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.699116 (E_RNA) where: Base-Base interactions energy: -652.888 where: short stacking energy: -287.977 Base-Backbone interact. energy: 1.985 local terms energy: -312.796105 where: bonds (distance) C4'-P energy: -58.111 bonds (distance) P-C4' energy: -62.598 flat angles C4'-P-C4' energy: -59.817 flat angles P-C4'-P energy: -43.623 tors. eta vs tors. theta energy: -88.647 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: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1051.221273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.221273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.221273 (E_RNA) where: Base-Base interactions energy: -656.394 where: short stacking energy: -303.131 Base-Backbone interact. energy: -1.732 local terms energy: -303.095400 where: bonds (distance) C4'-P energy: -52.138 bonds (distance) P-C4' energy: -49.518 flat angles C4'-P-C4' energy: -66.089 flat angles P-C4'-P energy: -42.111 tors. eta vs tors. theta energy: -93.239 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: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1022.614811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.614811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.014811 (E_RNA) where: Base-Base interactions energy: -654.868 where: short stacking energy: -280.322 Base-Backbone interact. energy: -0.619 local terms energy: -273.527843 where: bonds (distance) C4'-P energy: -46.324 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -63.026 flat angles P-C4'-P energy: -35.479 tors. eta vs tors. theta energy: -85.953 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: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -968.914073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.914073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.114073 (E_RNA) where: Base-Base interactions energy: -602.376 where: short stacking energy: -257.050 Base-Backbone interact. energy: -0.326 local terms energy: -274.412084 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -50.943 flat angles C4'-P-C4' energy: -59.126 flat angles P-C4'-P energy: -40.071 tors. eta vs tors. theta energy: -78.452 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: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -905.625275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.625275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.025275 (E_RNA) where: Base-Base interactions energy: -575.941 where: short stacking energy: -234.660 Base-Backbone interact. energy: -0.894 local terms energy: -235.191114 where: bonds (distance) C4'-P energy: -41.451 bonds (distance) P-C4' energy: -52.537 flat angles C4'-P-C4' energy: -49.358 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -63.529 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: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -862.167171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.167171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.367171 (E_RNA) where: Base-Base interactions energy: -533.917 where: short stacking energy: -242.408 Base-Backbone interact. energy: -0.364 local terms energy: -236.086669 where: bonds (distance) C4'-P energy: -44.899 bonds (distance) P-C4' energy: -47.133 flat angles C4'-P-C4' energy: -50.633 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -70.176 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: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -803.168925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.168925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.968925 (E_RNA) where: Base-Base interactions energy: -465.935 where: short stacking energy: -200.754 Base-Backbone interact. energy: 1.400 local terms energy: -250.434056 where: bonds (distance) C4'-P energy: -51.345 bonds (distance) P-C4' energy: -52.204 flat angles C4'-P-C4' energy: -61.063 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -51.268 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: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -687.687002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.687002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.887002 (E_RNA) where: Base-Base interactions energy: -414.031 where: short stacking energy: -153.365 Base-Backbone interact. energy: 0.878 local terms energy: -182.734102 where: bonds (distance) C4'-P energy: -37.056 bonds (distance) P-C4' energy: -50.509 flat angles C4'-P-C4' energy: -47.099 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -23.364 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: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -583.561547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.561547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.361547 (E_RNA) where: Base-Base interactions energy: -303.444 where: short stacking energy: -150.862 Base-Backbone interact. energy: -0.270 local terms energy: -200.647940 where: bonds (distance) C4'-P energy: -51.519 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -47.593 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -30.152 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: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -556.858855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.858855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.058855 (E_RNA) where: Base-Base interactions energy: -306.573 where: short stacking energy: -125.359 Base-Backbone interact. energy: 0.592 local terms energy: -159.077206 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -45.394 flat angles C4'-P-C4' energy: -40.261 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -14.368 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: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1058.095913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.095913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.495913 (E_RNA) where: Base-Base interactions energy: -660.409 where: short stacking energy: -292.847 Base-Backbone interact. energy: -0.904 local terms energy: -303.183452 where: bonds (distance) C4'-P energy: -52.834 bonds (distance) P-C4' energy: -61.120 flat angles C4'-P-C4' energy: -58.417 flat angles P-C4'-P energy: -44.896 tors. eta vs tors. theta energy: -85.917 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: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1021.508783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.508783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.508783 (E_RNA) where: Base-Base interactions energy: -644.169 where: short stacking energy: -270.653 Base-Backbone interact. energy: -0.898 local terms energy: -286.441831 where: bonds (distance) C4'-P energy: -51.291 bonds (distance) P-C4' energy: -57.192 flat angles C4'-P-C4' energy: -60.990 flat angles P-C4'-P energy: -35.757 tors. eta vs tors. theta energy: -81.211 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: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -990.268854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.268854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.468854 (E_RNA) where: Base-Base interactions energy: -608.755 where: short stacking energy: -271.519 Base-Backbone interact. energy: -0.467 local terms energy: -289.246264 where: bonds (distance) C4'-P energy: -48.986 bonds (distance) P-C4' energy: -55.698 flat angles C4'-P-C4' energy: -59.894 flat angles P-C4'-P energy: -41.224 tors. eta vs tors. theta energy: -83.445 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: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -998.478729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.478729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.878729 (E_RNA) where: Base-Base interactions energy: -618.578 where: short stacking energy: -267.949 Base-Backbone interact. energy: 0.013 local terms energy: -286.313944 where: bonds (distance) C4'-P energy: -51.814 bonds (distance) P-C4' energy: -48.913 flat angles C4'-P-C4' energy: -59.935 flat angles P-C4'-P energy: -39.952 tors. eta vs tors. theta energy: -85.700 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: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -880.332266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.332266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.532266 (E_RNA) where: Base-Base interactions energy: -560.016 where: short stacking energy: -217.418 Base-Backbone interact. energy: 0.927 local terms energy: -229.443067 where: bonds (distance) C4'-P energy: -48.493 bonds (distance) P-C4' energy: -50.960 flat angles C4'-P-C4' energy: -39.419 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -62.080 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: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -847.758499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.758499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.758499 (E_RNA) where: Base-Base interactions energy: -492.056 where: short stacking energy: -211.542 Base-Backbone interact. energy: -0.950 local terms energy: -264.751989 where: bonds (distance) C4'-P energy: -49.636 bonds (distance) P-C4' energy: -52.891 flat angles C4'-P-C4' energy: -61.707 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -67.294 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: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -798.468316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.468316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.868316 (E_RNA) where: Base-Base interactions energy: -488.294 where: short stacking energy: -195.147 Base-Backbone interact. energy: -0.922 local terms energy: -215.652458 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -50.131 flat angles C4'-P-C4' energy: -40.892 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -52.894 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: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -752.552647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.552647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.152647 (E_RNA) where: Base-Base interactions energy: -465.681 where: short stacking energy: -209.920 Base-Backbone interact. energy: -0.438 local terms energy: -200.033615 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -50.657 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: -41.772 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: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -601.782130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.782130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.782130 (E_RNA) where: Base-Base interactions energy: -344.650 where: short stacking energy: -136.871 Base-Backbone interact. energy: -0.880 local terms energy: -166.251646 where: bonds (distance) C4'-P energy: -41.867 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -50.128 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -12.902 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: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -540.050526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.050526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.050526 (E_RNA) where: Base-Base interactions energy: -267.939 where: short stacking energy: -121.754 Base-Backbone interact. energy: -0.257 local terms energy: -190.854017 where: bonds (distance) C4'-P energy: -48.855 bonds (distance) P-C4' energy: -51.629 flat angles C4'-P-C4' energy: -39.496 flat angles P-C4'-P energy: -35.812 tors. eta vs tors. theta energy: -15.063 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: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1052.342243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.342243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.542243 (E_RNA) where: Base-Base interactions energy: -652.571 where: short stacking energy: -296.779 Base-Backbone interact. energy: 1.029 local terms energy: -308.999870 where: bonds (distance) C4'-P energy: -54.086 bonds (distance) P-C4' energy: -60.591 flat angles C4'-P-C4' energy: -64.751 flat angles P-C4'-P energy: -44.402 tors. eta vs tors. theta energy: -85.170 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: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1003.039591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.039591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.039591 (E_RNA) where: Base-Base interactions energy: -622.732 where: short stacking energy: -268.586 Base-Backbone interact. energy: -0.381 local terms energy: -289.926915 where: bonds (distance) C4'-P energy: -58.101 bonds (distance) P-C4' energy: -53.030 flat angles C4'-P-C4' energy: -60.537 flat angles P-C4'-P energy: -45.233 tors. eta vs tors. theta energy: -73.026 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: 151 Temperature: 1.000000 Total energy: -1025.795459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.795459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.195459 (E_RNA) where: Base-Base interactions energy: -634.039 where: short stacking energy: -271.953 Base-Backbone interact. energy: -0.406 local terms energy: -297.750324 where: bonds (distance) C4'-P energy: -54.750 bonds (distance) P-C4' energy: -59.286 flat angles C4'-P-C4' energy: -67.276 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -87.833 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: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1009.674615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.674615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.874615 (E_RNA) where: Base-Base interactions energy: -623.774 where: short stacking energy: -274.058 Base-Backbone interact. energy: -0.804 local terms energy: -293.296097 where: bonds (distance) C4'-P energy: -57.539 bonds (distance) P-C4' energy: -56.716 flat angles C4'-P-C4' energy: -56.634 flat angles P-C4'-P energy: -40.211 tors. eta vs tors. theta energy: -82.197 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: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -923.834665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.834665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.234665 (E_RNA) where: Base-Base interactions energy: -578.640 where: short stacking energy: -249.321 Base-Backbone interact. energy: -1.786 local terms energy: -249.809181 where: bonds (distance) C4'-P energy: -50.926 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -55.708 flat angles P-C4'-P energy: -30.601 tors. eta vs tors. theta energy: -70.214 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: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -884.917388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.917388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.317388 (E_RNA) where: Base-Base interactions energy: -540.750 where: short stacking energy: -231.534 Base-Backbone interact. energy: -0.913 local terms energy: -249.654296 where: bonds (distance) C4'-P energy: -54.219 bonds (distance) P-C4' energy: -39.228 flat angles C4'-P-C4' energy: -50.856 flat angles P-C4'-P energy: -37.514 tors. eta vs tors. theta energy: -67.837 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: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -807.191922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.191922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.591922 (E_RNA) where: Base-Base interactions energy: -467.814 where: short stacking energy: -210.216 Base-Backbone interact. energy: 1.241 local terms energy: -247.018746 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -54.418 flat angles C4'-P-C4' energy: -53.161 flat angles P-C4'-P energy: -40.137 tors. eta vs tors. theta energy: -57.939 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: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -709.321165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.321165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.121165 (E_RNA) where: Base-Base interactions energy: -411.418 where: short stacking energy: -168.680 Base-Backbone interact. energy: -0.322 local terms energy: -209.381486 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -50.588 flat angles P-C4'-P energy: -43.734 tors. eta vs tors. theta energy: -30.266 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: 151 Temperature: 1.300000 Total energy: -606.446797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.446797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.646797 (E_RNA) where: Base-Base interactions energy: -344.791 where: short stacking energy: -140.228 Base-Backbone interact. energy: -0.757 local terms energy: -169.098416 where: bonds (distance) C4'-P energy: -48.874 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -38.323 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -21.075 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: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -549.658084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.658084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.458084 (E_RNA) where: Base-Base interactions energy: -298.974 where: short stacking energy: -123.340 Base-Backbone interact. energy: 1.057 local terms energy: -172.540909 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -38.952 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -13.025 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: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1028.111537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.111537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.511537 (E_RNA) where: Base-Base interactions energy: -643.772 where: short stacking energy: -268.394 Base-Backbone interact. energy: 1.363 local terms energy: -292.102237 where: bonds (distance) C4'-P energy: -52.111 bonds (distance) P-C4' energy: -56.687 flat angles C4'-P-C4' energy: -59.793 flat angles P-C4'-P energy: -47.371 tors. eta vs tors. theta energy: -76.141 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: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1054.720058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.720058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.920058 (E_RNA) where: Base-Base interactions energy: -667.951 where: short stacking energy: -292.697 Base-Backbone interact. energy: -0.251 local terms energy: -294.718500 where: bonds (distance) C4'-P energy: -47.693 bonds (distance) P-C4' energy: -50.595 flat angles C4'-P-C4' energy: -61.970 flat angles P-C4'-P energy: -46.288 tors. eta vs tors. theta energy: -88.173 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: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1004.951653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.951653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.351653 (E_RNA) where: Base-Base interactions energy: -634.778 where: short stacking energy: -270.461 Base-Backbone interact. energy: 4.034 local terms energy: -280.607810 where: bonds (distance) C4'-P energy: -44.361 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -58.915 flat angles P-C4'-P energy: -43.121 tors. eta vs tors. theta energy: -87.071 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: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1009.926192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.926192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.126192 (E_RNA) where: Base-Base interactions energy: -636.992 where: short stacking energy: -285.325 Base-Backbone interact. energy: 0.317 local terms energy: -281.451764 where: bonds (distance) C4'-P energy: -51.015 bonds (distance) P-C4' energy: -49.644 flat angles C4'-P-C4' energy: -53.670 flat angles P-C4'-P energy: -43.512 tors. eta vs tors. theta energy: -83.611 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: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -916.717019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.717019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.917019 (E_RNA) where: Base-Base interactions energy: -560.931 where: short stacking energy: -232.443 Base-Backbone interact. energy: -0.311 local terms energy: -263.674822 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -56.666 flat angles C4'-P-C4' energy: -56.432 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -74.306 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: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -869.726556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.726556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.926556 (E_RNA) where: Base-Base interactions energy: -534.151 where: short stacking energy: -232.931 Base-Backbone interact. energy: -0.284 local terms energy: -243.491550 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -54.228 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -75.699 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: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -794.875987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.875987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.075987 (E_RNA) where: Base-Base interactions energy: -473.089 where: short stacking energy: -188.293 Base-Backbone interact. energy: -1.711 local terms energy: -228.276362 where: bonds (distance) C4'-P energy: -52.880 bonds (distance) P-C4' energy: -44.999 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -37.446 tors. eta vs tors. theta energy: -49.950 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: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -702.779597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.779597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.979597 (E_RNA) where: Base-Base interactions energy: -403.840 where: short stacking energy: -168.558 Base-Backbone interact. energy: -0.729 local terms energy: -206.411385 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -47.105 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -38.970 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: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -643.971786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.971786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.771786 (E_RNA) where: Base-Base interactions energy: -351.888 where: short stacking energy: -124.217 Base-Backbone interact. energy: -0.349 local terms energy: -203.534312 where: bonds (distance) C4'-P energy: -58.415 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -33.183 tors. eta vs tors. theta energy: -24.093 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: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -552.760491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.760491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.560491 (E_RNA) where: Base-Base interactions energy: -276.494 where: short stacking energy: -120.804 Base-Backbone interact. energy: 5.740 local terms energy: -193.806619 where: bonds (distance) C4'-P energy: -47.490 bonds (distance) P-C4' energy: -56.354 flat angles C4'-P-C4' energy: -50.831 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -9.631 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: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1017.992413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.992413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.392413 (E_RNA) where: Base-Base interactions energy: -632.310 where: short stacking energy: -280.596 Base-Backbone interact. energy: -1.913 local terms energy: -290.169716 where: bonds (distance) C4'-P energy: -49.122 bonds (distance) P-C4' energy: -53.037 flat angles C4'-P-C4' energy: -62.441 flat angles P-C4'-P energy: -40.783 tors. eta vs tors. theta energy: -84.788 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: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1053.467134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.467134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.867134 (E_RNA) where: Base-Base interactions energy: -664.860 where: short stacking energy: -294.214 Base-Backbone interact. energy: -0.142 local terms energy: -294.865507 where: bonds (distance) C4'-P energy: -50.756 bonds (distance) P-C4' energy: -48.925 flat angles C4'-P-C4' energy: -58.087 flat angles P-C4'-P energy: -48.228 tors. eta vs tors. theta energy: -88.869 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: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1011.311325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.311325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.711325 (E_RNA) where: Base-Base interactions energy: -629.807 where: short stacking energy: -272.683 Base-Backbone interact. energy: -0.948 local terms energy: -286.956075 where: bonds (distance) C4'-P energy: -44.129 bonds (distance) P-C4' energy: -57.024 flat angles C4'-P-C4' energy: -60.130 flat angles P-C4'-P energy: -42.852 tors. eta vs tors. theta energy: -82.821 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: 4, replica: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -994.449704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.449704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.649704 (E_RNA) where: Base-Base interactions energy: -640.092 where: short stacking energy: -263.231 Base-Backbone interact. energy: 2.479 local terms energy: -265.036167 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -47.632 flat angles C4'-P-C4' energy: -63.545 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -79.170 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: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -938.646632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.646632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.046632 (E_RNA) where: Base-Base interactions energy: -569.900 where: short stacking energy: -242.570 Base-Backbone interact. energy: 1.868 local terms energy: -277.014955 where: bonds (distance) C4'-P energy: -51.518 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -62.874 flat angles P-C4'-P energy: -45.601 tors. eta vs tors. theta energy: -70.328 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: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -818.063684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.063684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.263684 (E_RNA) where: Base-Base interactions energy: -474.422 where: short stacking energy: -185.541 Base-Backbone interact. energy: -0.531 local terms energy: -251.310916 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -54.288 flat angles C4'-P-C4' energy: -46.242 flat angles P-C4'-P energy: -42.442 tors. eta vs tors. theta energy: -61.087 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: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -810.078776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.078776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.478776 (E_RNA) where: Base-Base interactions energy: -478.879 where: short stacking energy: -207.190 Base-Backbone interact. energy: 2.629 local terms energy: -240.228978 where: bonds (distance) C4'-P energy: -43.652 bonds (distance) P-C4' energy: -49.120 flat angles C4'-P-C4' energy: -52.061 flat angles P-C4'-P energy: -32.765 tors. eta vs tors. theta energy: -62.631 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: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -714.893130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.893130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.693130 (E_RNA) where: Base-Base interactions energy: -428.498 where: short stacking energy: -188.800 Base-Backbone interact. energy: -0.999 local terms energy: -197.195795 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -46.107 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -42.682 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: 153 Temperature: 1.300000 Total energy: -637.363717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.363717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.563717 (E_RNA) where: Base-Base interactions energy: -353.194 where: short stacking energy: -166.011 Base-Backbone interact. energy: -1.060 local terms energy: -191.309827 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -55.676 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -33.071 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: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -548.336335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.336335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.536335 (E_RNA) where: Base-Base interactions energy: -274.735 where: short stacking energy: -126.077 Base-Backbone interact. energy: 0.632 local terms energy: -182.432815 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -43.006 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -24.192 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: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1061.843275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.843275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.243275 (E_RNA) where: Base-Base interactions energy: -655.277 where: short stacking energy: -288.788 Base-Backbone interact. energy: -1.545 local terms energy: -311.421036 where: bonds (distance) C4'-P energy: -53.948 bonds (distance) P-C4' energy: -62.352 flat angles C4'-P-C4' energy: -65.735 flat angles P-C4'-P energy: -38.807 tors. eta vs tors. theta energy: -90.580 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: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -995.000523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.000523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.000523 (E_RNA) where: Base-Base interactions energy: -619.084 where: short stacking energy: -272.149 Base-Backbone interact. energy: 0.386 local terms energy: -286.302583 where: bonds (distance) C4'-P energy: -53.333 bonds (distance) P-C4' energy: -56.914 flat angles C4'-P-C4' energy: -53.438 flat angles P-C4'-P energy: -38.585 tors. eta vs tors. theta energy: -84.033 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: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1019.434668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.434668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.834668 (E_RNA) where: Base-Base interactions energy: -651.376 where: short stacking energy: -269.435 Base-Backbone interact. energy: -0.357 local terms energy: -274.100992 where: bonds (distance) C4'-P energy: -43.320 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -54.973 flat angles P-C4'-P energy: -47.063 tors. eta vs tors. theta energy: -79.811 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: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1012.195243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.195243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.595243 (E_RNA) where: Base-Base interactions energy: -651.384 where: short stacking energy: -277.641 Base-Backbone interact. energy: 1.635 local terms energy: -268.846627 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -46.534 flat angles C4'-P-C4' energy: -57.826 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -79.535 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: 5, replica: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -956.629078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.629078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.629078 (E_RNA) where: Base-Base interactions energy: -595.946 where: short stacking energy: -265.346 Base-Backbone interact. energy: -0.550 local terms energy: -270.132922 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -48.840 flat angles C4'-P-C4' energy: -61.427 flat angles P-C4'-P energy: -35.289 tors. eta vs tors. theta energy: -81.445 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: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -834.901190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.901190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.101190 (E_RNA) where: Base-Base interactions energy: -485.278 where: short stacking energy: -216.227 Base-Backbone interact. energy: -0.336 local terms energy: -257.486410 where: bonds (distance) C4'-P energy: -52.877 bonds (distance) P-C4' energy: -46.626 flat angles C4'-P-C4' energy: -58.796 flat angles P-C4'-P energy: -40.316 tors. eta vs tors. theta energy: -58.872 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: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -793.938898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.938898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.138898 (E_RNA) where: Base-Base interactions energy: -480.426 where: short stacking energy: -199.042 Base-Backbone interact. energy: 1.521 local terms energy: -223.233894 where: bonds (distance) C4'-P energy: -52.506 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -47.122 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -57.727 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: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -695.778921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.778921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.978921 (E_RNA) where: Base-Base interactions energy: -420.953 where: short stacking energy: -179.649 Base-Backbone interact. energy: -0.014 local terms energy: -183.011957 where: bonds (distance) C4'-P energy: -47.605 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -45.718 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -35.186 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: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -668.771435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.771435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.371435 (E_RNA) where: Base-Base interactions energy: -390.760 where: short stacking energy: -175.927 Base-Backbone interact. energy: -1.421 local terms energy: -190.190907 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -56.068 flat angles C4'-P-C4' energy: -51.172 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -42.109 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: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -598.744396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.744396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.144396 (E_RNA) where: Base-Base interactions energy: -324.378 where: short stacking energy: -141.383 Base-Backbone interact. energy: 0.395 local terms energy: -181.161744 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -47.163 flat angles C4'-P-C4' energy: -40.073 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -24.976 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: 155 Temperature: 0.900000 Total energy: -1066.278742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.278742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.678742 (E_RNA) where: Base-Base interactions energy: -667.021 where: short stacking energy: -305.166 Base-Backbone interact. energy: 0.456 local terms energy: -306.113545 where: bonds (distance) C4'-P energy: -53.621 bonds (distance) P-C4' energy: -61.342 flat angles C4'-P-C4' energy: -60.441 flat angles P-C4'-P energy: -46.950 tors. eta vs tors. theta energy: -83.759 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: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1027.398870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.398870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.798870 (E_RNA) where: Base-Base interactions energy: -640.729 where: short stacking energy: -275.252 Base-Backbone interact. energy: -0.892 local terms energy: -292.177499 where: bonds (distance) C4'-P energy: -53.332 bonds (distance) P-C4' energy: -48.462 flat angles C4'-P-C4' energy: -61.810 flat angles P-C4'-P energy: -47.009 tors. eta vs tors. theta energy: -81.566 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: 3, replica: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -999.753713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.753713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.953713 (E_RNA) where: Base-Base interactions energy: -620.630 where: short stacking energy: -267.065 Base-Backbone interact. energy: -1.254 local terms energy: -286.069488 where: bonds (distance) C4'-P energy: -53.399 bonds (distance) P-C4' energy: -62.882 flat angles C4'-P-C4' energy: -58.606 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -77.960 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: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -974.557380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.557380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.357380 (E_RNA) where: Base-Base interactions energy: -598.128 where: short stacking energy: -285.783 Base-Backbone interact. energy: -2.732 local terms energy: -285.498065 where: bonds (distance) C4'-P energy: -52.034 bonds (distance) P-C4' energy: -48.761 flat angles C4'-P-C4' energy: -65.198 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -87.843 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: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -960.777227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.777227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.177227 (E_RNA) where: Base-Base interactions energy: -593.240 where: short stacking energy: -257.182 Base-Backbone interact. energy: -0.506 local terms energy: -273.430575 where: bonds (distance) C4'-P energy: -58.291 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -55.767 flat angles P-C4'-P energy: -33.563 tors. eta vs tors. theta energy: -80.372 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: 6, replica: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -868.894959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.894959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.094959 (E_RNA) where: Base-Base interactions energy: -518.140 where: short stacking energy: -237.671 Base-Backbone interact. energy: -0.398 local terms energy: -258.556614 where: bonds (distance) C4'-P energy: -44.395 bonds (distance) P-C4' energy: -46.424 flat angles C4'-P-C4' energy: -56.455 flat angles P-C4'-P energy: -42.926 tors. eta vs tors. theta energy: -68.357 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: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -814.853608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.853608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.053608 (E_RNA) where: Base-Base interactions energy: -471.971 where: short stacking energy: -212.592 Base-Backbone interact. energy: -2.253 local terms energy: -248.829429 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -52.045 flat angles C4'-P-C4' energy: -46.307 flat angles P-C4'-P energy: -42.612 tors. eta vs tors. theta energy: -66.169 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: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -720.721551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.721551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.121551 (E_RNA) where: Base-Base interactions energy: -443.741 where: short stacking energy: -174.628 Base-Backbone interact. energy: -0.228 local terms energy: -192.151677 where: bonds (distance) C4'-P energy: -49.102 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -41.543 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: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -670.586018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.586018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.986018 (E_RNA) where: Base-Base interactions energy: -385.801 where: short stacking energy: -164.611 Base-Backbone interact. energy: 0.327 local terms energy: -191.512611 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -43.110 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -39.175 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: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -558.310211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.310211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.510211 (E_RNA) where: Base-Base interactions energy: -303.871 where: short stacking energy: -143.392 Base-Backbone interact. energy: 0.930 local terms energy: -163.569619 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -21.020 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: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1062.061953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.061953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.261953 (E_RNA) where: Base-Base interactions energy: -665.874 where: short stacking energy: -298.584 Base-Backbone interact. energy: -1.246 local terms energy: -303.141854 where: bonds (distance) C4'-P energy: -51.275 bonds (distance) P-C4' energy: -58.796 flat angles C4'-P-C4' energy: -66.379 flat angles P-C4'-P energy: -39.201 tors. eta vs tors. theta energy: -87.491 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: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1042.879031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.879031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.279031 (E_RNA) where: Base-Base interactions energy: -650.162 where: short stacking energy: -268.447 Base-Backbone interact. energy: -1.213 local terms energy: -297.903397 where: bonds (distance) C4'-P energy: -48.667 bonds (distance) P-C4' energy: -54.580 flat angles C4'-P-C4' energy: -65.590 flat angles P-C4'-P energy: -45.281 tors. eta vs tors. theta energy: -83.785 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: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1001.863582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.863582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.263582 (E_RNA) where: Base-Base interactions energy: -604.771 where: short stacking energy: -274.003 Base-Backbone interact. energy: -0.433 local terms energy: -303.060153 where: bonds (distance) C4'-P energy: -50.704 bonds (distance) P-C4' energy: -54.487 flat angles C4'-P-C4' energy: -67.595 flat angles P-C4'-P energy: -46.664 tors. eta vs tors. theta energy: -83.611 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: 4, replica: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -984.384916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.384916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.784916 (E_RNA) where: Base-Base interactions energy: -613.078 where: short stacking energy: -255.670 Base-Backbone interact. energy: -1.449 local terms energy: -276.257327 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -53.850 flat angles C4'-P-C4' energy: -62.237 flat angles P-C4'-P energy: -38.830 tors. eta vs tors. theta energy: -75.092 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: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -962.705822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.705822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.105822 (E_RNA) where: Base-Base interactions energy: -588.767 where: short stacking energy: -262.474 Base-Backbone interact. energy: -0.818 local terms energy: -279.520676 where: bonds (distance) C4'-P energy: -52.746 bonds (distance) P-C4' energy: -53.891 flat angles C4'-P-C4' energy: -55.840 flat angles P-C4'-P energy: -40.521 tors. eta vs tors. theta energy: -76.523 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: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -857.710072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.710072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.910072 (E_RNA) where: Base-Base interactions energy: -522.729 where: short stacking energy: -228.549 Base-Backbone interact. energy: -0.883 local terms energy: -242.297769 where: bonds (distance) C4'-P energy: -50.809 bonds (distance) P-C4' energy: -51.005 flat angles C4'-P-C4' energy: -51.286 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -59.645 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: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -790.845885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.845885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.245885 (E_RNA) where: Base-Base interactions energy: -468.947 where: short stacking energy: -190.030 Base-Backbone interact. energy: -1.533 local terms energy: -226.765613 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -50.338 flat angles P-C4'-P energy: -40.621 tors. eta vs tors. theta energy: -57.108 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: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -735.382562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.382562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.982562 (E_RNA) where: Base-Base interactions energy: -437.084 where: short stacking energy: -172.383 Base-Backbone interact. energy: 0.653 local terms energy: -212.551811 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -48.779 flat angles C4'-P-C4' energy: -51.559 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -38.831 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: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -647.811264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.811264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.811264 (E_RNA) where: Base-Base interactions energy: -367.969 where: short stacking energy: -141.140 Base-Backbone interact. energy: 1.772 local terms energy: -191.614000 where: bonds (distance) C4'-P energy: -45.608 bonds (distance) P-C4' energy: -48.554 flat angles C4'-P-C4' energy: -47.697 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -22.690 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: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -564.079936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.079936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.479936 (E_RNA) where: Base-Base interactions energy: -285.352 where: short stacking energy: -128.790 Base-Backbone interact. energy: 0.117 local terms energy: -185.244396 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -49.596 flat angles C4'-P-C4' energy: -54.299 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -16.919 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: 157 Temperature: 0.900000 Total energy: -1070.129386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.129386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.129386 (E_RNA) where: Base-Base interactions energy: -673.972 where: short stacking energy: -276.975 Base-Backbone interact. energy: -1.824 local terms energy: -304.333428 where: bonds (distance) C4'-P energy: -47.675 bonds (distance) P-C4' energy: -59.318 flat angles C4'-P-C4' energy: -63.673 flat angles P-C4'-P energy: -49.886 tors. eta vs tors. theta energy: -83.781 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: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1002.899534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.899534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.099534 (E_RNA) where: Base-Base interactions energy: -620.229 where: short stacking energy: -287.922 Base-Backbone interact. energy: -0.131 local terms energy: -290.739505 where: bonds (distance) C4'-P energy: -50.409 bonds (distance) P-C4' energy: -50.012 flat angles C4'-P-C4' energy: -58.268 flat angles P-C4'-P energy: -41.224 tors. eta vs tors. theta energy: -90.827 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: 3, replica: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1031.213660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.213660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.613660 (E_RNA) where: Base-Base interactions energy: -644.362 where: short stacking energy: -274.716 Base-Backbone interact. energy: -0.881 local terms energy: -292.370699 where: bonds (distance) C4'-P energy: -54.073 bonds (distance) P-C4' energy: -47.510 flat angles C4'-P-C4' energy: -61.783 flat angles P-C4'-P energy: -44.791 tors. eta vs tors. theta energy: -84.213 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: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -992.978665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.978665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.178665 (E_RNA) where: Base-Base interactions energy: -627.061 where: short stacking energy: -262.646 Base-Backbone interact. energy: -0.306 local terms energy: -273.811993 where: bonds (distance) C4'-P energy: -43.437 bonds (distance) P-C4' energy: -50.336 flat angles C4'-P-C4' energy: -59.350 flat angles P-C4'-P energy: -39.306 tors. eta vs tors. theta energy: -81.383 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: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -939.447359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.447359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.847359 (E_RNA) where: Base-Base interactions energy: -576.044 where: short stacking energy: -243.884 Base-Backbone interact. energy: 0.975 local terms energy: -270.777597 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -56.126 flat angles C4'-P-C4' energy: -59.027 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -74.064 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: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -822.366850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.366850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.766850 (E_RNA) where: Base-Base interactions energy: -497.835 where: short stacking energy: -216.270 Base-Backbone interact. energy: 0.963 local terms energy: -231.894488 where: bonds (distance) C4'-P energy: -47.943 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -51.336 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -56.092 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: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -785.028888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.028888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.428888 (E_RNA) where: Base-Base interactions energy: -455.212 where: short stacking energy: -198.974 Base-Backbone interact. energy: -0.715 local terms energy: -235.501779 where: bonds (distance) C4'-P energy: -36.515 bonds (distance) P-C4' energy: -53.064 flat angles C4'-P-C4' energy: -43.430 flat angles P-C4'-P energy: -40.332 tors. eta vs tors. theta energy: -62.161 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: 157 Temperature: 1.250000 Total energy: -670.389604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.389604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.389604 (E_RNA) where: Base-Base interactions energy: -377.073 where: short stacking energy: -168.050 Base-Backbone interact. energy: -1.005 local terms energy: -202.311436 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -36.212 flat angles C4'-P-C4' energy: -48.745 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -42.998 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: 157 Temperature: 1.300000 Total energy: -687.217375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.217375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.617375 (E_RNA) where: Base-Base interactions energy: -380.136 where: short stacking energy: -162.380 Base-Backbone interact. energy: 0.465 local terms energy: -213.946711 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -50.203 flat angles C4'-P-C4' energy: -53.531 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -42.839 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: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -581.547059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.547059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.547059 (E_RNA) where: Base-Base interactions energy: -300.027 where: short stacking energy: -139.061 Base-Backbone interact. energy: -0.253 local terms energy: -191.267497 where: bonds (distance) C4'-P energy: -48.379 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -41.014 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -32.233 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: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1060.358523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.358523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.758523 (E_RNA) where: Base-Base interactions energy: -666.333 where: short stacking energy: -291.064 Base-Backbone interact. energy: -1.559 local terms energy: -298.866400 where: bonds (distance) C4'-P energy: -53.318 bonds (distance) P-C4' energy: -50.175 flat angles C4'-P-C4' energy: -60.746 flat angles P-C4'-P energy: -43.755 tors. eta vs tors. theta energy: -90.874 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: 2, replica: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1007.619388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.619388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.019388 (E_RNA) where: Base-Base interactions energy: -625.122 where: short stacking energy: -289.344 Base-Backbone interact. energy: -1.170 local terms energy: -287.726818 where: bonds (distance) C4'-P energy: -51.548 bonds (distance) P-C4' energy: -51.391 flat angles C4'-P-C4' energy: -54.290 flat angles P-C4'-P energy: -40.962 tors. eta vs tors. theta energy: -89.537 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: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1021.550798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.550798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.950798 (E_RNA) where: Base-Base interactions energy: -635.505 where: short stacking energy: -270.071 Base-Backbone interact. energy: -0.679 local terms energy: -291.766815 where: bonds (distance) C4'-P energy: -57.427 bonds (distance) P-C4' energy: -52.705 flat angles C4'-P-C4' energy: -61.028 flat angles P-C4'-P energy: -34.898 tors. eta vs tors. theta energy: -85.709 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: 4, replica: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -968.990777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.990777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.390777 (E_RNA) where: Base-Base interactions energy: -600.903 where: short stacking energy: -242.245 Base-Backbone interact. energy: -0.144 local terms energy: -274.344086 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -59.909 flat angles P-C4'-P energy: -39.108 tors. eta vs tors. theta energy: -79.520 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: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -932.557470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.557470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.957470 (E_RNA) where: Base-Base interactions energy: -588.682 where: short stacking energy: -246.227 Base-Backbone interact. energy: 0.537 local terms energy: -250.812992 where: bonds (distance) C4'-P energy: -46.789 bonds (distance) P-C4' energy: -35.130 flat angles C4'-P-C4' energy: -58.683 flat angles P-C4'-P energy: -36.210 tors. eta vs tors. theta energy: -74.001 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: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -857.882164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.882164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.282164 (E_RNA) where: Base-Base interactions energy: -517.122 where: short stacking energy: -231.678 Base-Backbone interact. energy: -1.124 local terms energy: -246.035584 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -44.492 flat angles C4'-P-C4' energy: -57.992 flat angles P-C4'-P energy: -32.294 tors. eta vs tors. theta energy: -70.864 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: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -661.505029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.505029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.305029 (E_RNA) where: Base-Base interactions energy: -369.653 where: short stacking energy: -163.718 Base-Backbone interact. energy: -2.615 local terms energy: -201.036785 where: bonds (distance) C4'-P energy: -44.406 bonds (distance) P-C4' energy: -50.363 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -30.388 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: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -741.446851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.446851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.846851 (E_RNA) where: Base-Base interactions energy: -423.519 where: short stacking energy: -186.523 Base-Backbone interact. energy: -0.306 local terms energy: -224.021436 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -51.744 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -39.588 tors. eta vs tors. theta energy: -47.126 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: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -609.609587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.609587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.809587 (E_RNA) where: Base-Base interactions energy: -330.324 where: short stacking energy: -147.766 Base-Backbone interact. energy: 1.157 local terms energy: -188.642667 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -51.708 flat angles C4'-P-C4' energy: -39.267 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -32.147 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: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -619.845096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.845096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.645096 (E_RNA) where: Base-Base interactions energy: -357.555 where: short stacking energy: -149.903 Base-Backbone interact. energy: 0.254 local terms energy: -174.343994 where: bonds (distance) C4'-P energy: -38.169 bonds (distance) P-C4' energy: -49.953 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -27.703 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: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1064.021389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.021389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.221389 (E_RNA) where: Base-Base interactions energy: -656.908 where: short stacking energy: -284.380 Base-Backbone interact. energy: -1.418 local terms energy: -313.894902 where: bonds (distance) C4'-P energy: -57.762 bonds (distance) P-C4' energy: -50.139 flat angles C4'-P-C4' energy: -62.105 flat angles P-C4'-P energy: -51.678 tors. eta vs tors. theta energy: -92.210 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: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1005.063545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.063545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.263545 (E_RNA) where: Base-Base interactions energy: -619.406 where: short stacking energy: -274.712 Base-Backbone interact. energy: -0.487 local terms energy: -293.370252 where: bonds (distance) C4'-P energy: -59.054 bonds (distance) P-C4' energy: -61.762 flat angles C4'-P-C4' energy: -56.248 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -84.407 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: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1018.226710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.226710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.626710 (E_RNA) where: Base-Base interactions energy: -645.854 where: short stacking energy: -266.785 Base-Backbone interact. energy: -1.082 local terms energy: -277.690417 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -53.367 flat angles C4'-P-C4' energy: -60.065 flat angles P-C4'-P energy: -44.737 tors. eta vs tors. theta energy: -81.665 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: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -949.920755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.920755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.320755 (E_RNA) where: Base-Base interactions energy: -583.336 where: short stacking energy: -265.748 Base-Backbone interact. energy: -1.187 local terms energy: -271.797533 where: bonds (distance) C4'-P energy: -55.555 bonds (distance) P-C4' energy: -40.402 flat angles C4'-P-C4' energy: -56.366 flat angles P-C4'-P energy: -40.964 tors. eta vs tors. theta energy: -78.510 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: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -948.664136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.664136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.864136 (E_RNA) where: Base-Base interactions energy: -594.596 where: short stacking energy: -270.341 Base-Backbone interact. energy: -0.158 local terms energy: -262.110142 where: bonds (distance) C4'-P energy: -54.170 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -56.499 flat angles P-C4'-P energy: -38.619 tors. eta vs tors. theta energy: -80.950 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: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -839.966778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.966778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.366778 (E_RNA) where: Base-Base interactions energy: -488.504 where: short stacking energy: -216.146 Base-Backbone interact. energy: 0.272 local terms energy: -258.134980 where: bonds (distance) C4'-P energy: -55.080 bonds (distance) P-C4' energy: -51.529 flat angles C4'-P-C4' energy: -57.070 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -65.070 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: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -731.774936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.774936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.174936 (E_RNA) where: Base-Base interactions energy: -412.537 where: short stacking energy: -200.141 Base-Backbone interact. energy: 0.647 local terms energy: -226.284555 where: bonds (distance) C4'-P energy: -51.951 bonds (distance) P-C4' energy: -54.046 flat angles C4'-P-C4' energy: -51.364 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -39.736 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: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -699.606512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.606512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.606512 (E_RNA) where: Base-Base interactions energy: -409.497 where: short stacking energy: -165.636 Base-Backbone interact. energy: 0.446 local terms energy: -200.555221 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -50.264 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -41.857 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: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -623.521677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.521677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.521677 (E_RNA) where: Base-Base interactions energy: -337.088 where: short stacking energy: -176.218 Base-Backbone interact. energy: 0.786 local terms energy: -197.219784 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -42.890 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: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -635.947771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.947771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.147771 (E_RNA) where: Base-Base interactions energy: -351.557 where: short stacking energy: -127.726 Base-Backbone interact. energy: 4.881 local terms energy: -197.471804 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -56.544 flat angles C4'-P-C4' energy: -52.234 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -20.058 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: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1055.492161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.492161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.892161 (E_RNA) where: Base-Base interactions energy: -661.049 where: short stacking energy: -297.190 Base-Backbone interact. energy: 0.055 local terms energy: -300.898069 where: bonds (distance) C4'-P energy: -55.839 bonds (distance) P-C4' energy: -52.124 flat angles C4'-P-C4' energy: -62.447 flat angles P-C4'-P energy: -41.769 tors. eta vs tors. theta energy: -88.718 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: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1015.124205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.124205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.324205 (E_RNA) where: Base-Base interactions energy: -619.944 where: short stacking energy: -291.126 Base-Backbone interact. energy: -0.493 local terms energy: -302.886931 where: bonds (distance) C4'-P energy: -52.995 bonds (distance) P-C4' energy: -60.317 flat angles C4'-P-C4' energy: -61.105 flat angles P-C4'-P energy: -39.648 tors. eta vs tors. theta energy: -88.822 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: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1024.944964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.944964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.944964 (E_RNA) where: Base-Base interactions energy: -653.990 where: short stacking energy: -262.325 Base-Backbone interact. energy: -1.806 local terms energy: -279.148344 where: bonds (distance) C4'-P energy: -50.310 bonds (distance) P-C4' energy: -51.854 flat angles C4'-P-C4' energy: -52.909 flat angles P-C4'-P energy: -40.799 tors. eta vs tors. theta energy: -83.275 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: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -968.385748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.385748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.585748 (E_RNA) where: Base-Base interactions energy: -590.115 where: short stacking energy: -250.685 Base-Backbone interact. energy: -1.368 local terms energy: -285.102662 where: bonds (distance) C4'-P energy: -53.575 bonds (distance) P-C4' energy: -54.866 flat angles C4'-P-C4' energy: -59.345 flat angles P-C4'-P energy: -41.911 tors. eta vs tors. theta energy: -75.406 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: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -960.556581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.556581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.956581 (E_RNA) where: Base-Base interactions energy: -593.131 where: short stacking energy: -265.308 Base-Backbone interact. energy: -0.123 local terms energy: -273.702215 where: bonds (distance) C4'-P energy: -49.507 bonds (distance) P-C4' energy: -53.702 flat angles C4'-P-C4' energy: -53.887 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -84.606 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: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -876.282229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.282229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.682229 (E_RNA) where: Base-Base interactions energy: -525.536 where: short stacking energy: -242.492 Base-Backbone interact. energy: -1.149 local terms energy: -255.997556 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -50.525 flat angles C4'-P-C4' energy: -55.477 flat angles P-C4'-P energy: -38.738 tors. eta vs tors. theta energy: -77.501 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: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -725.381055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.381055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.381055 (E_RNA) where: Base-Base interactions energy: -404.738 where: short stacking energy: -183.950 Base-Backbone interact. energy: 0.117 local terms energy: -230.760451 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -58.167 flat angles C4'-P-C4' energy: -50.136 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -45.341 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: 8, replica: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -706.632905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.632905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.832905 (E_RNA) where: Base-Base interactions energy: -402.709 where: short stacking energy: -164.991 Base-Backbone interact. energy: -1.055 local terms energy: -211.068541 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -51.379 flat angles C4'-P-C4' energy: -50.672 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -35.550 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: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -599.645555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.645555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.245555 (E_RNA) where: Base-Base interactions energy: -352.089 where: short stacking energy: -154.706 Base-Backbone interact. energy: 2.324 local terms energy: -172.480974 where: bonds (distance) C4'-P energy: -45.126 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -23.736 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: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -599.991394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.991394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.591394 (E_RNA) where: Base-Base interactions energy: -317.779 where: short stacking energy: -138.775 Base-Backbone interact. energy: -0.618 local terms energy: -195.195034 where: bonds (distance) C4'-P energy: -47.646 bonds (distance) P-C4' energy: -46.642 flat angles C4'-P-C4' energy: -48.163 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -28.007 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: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1062.594733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.594733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.994733 (E_RNA) where: Base-Base interactions energy: -675.331 where: short stacking energy: -289.607 Base-Backbone interact. energy: 0.248 local terms energy: -293.910843 where: bonds (distance) C4'-P energy: -59.195 bonds (distance) P-C4' energy: -48.251 flat angles C4'-P-C4' energy: -55.569 flat angles P-C4'-P energy: -40.778 tors. eta vs tors. theta energy: -90.117 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: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1030.009784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.009784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.209784 (E_RNA) where: Base-Base interactions energy: -651.366 where: short stacking energy: -274.023 Base-Backbone interact. energy: -1.054 local terms energy: -285.790380 where: bonds (distance) C4'-P energy: -52.446 bonds (distance) P-C4' energy: -56.209 flat angles C4'-P-C4' energy: -60.859 flat angles P-C4'-P energy: -36.607 tors. eta vs tors. theta energy: -79.669 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: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -987.702037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.702037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.702037 (E_RNA) where: Base-Base interactions energy: -608.704 where: short stacking energy: -283.591 Base-Backbone interact. energy: -0.224 local terms energy: -288.773696 where: bonds (distance) C4'-P energy: -55.064 bonds (distance) P-C4' energy: -46.291 flat angles C4'-P-C4' energy: -56.603 flat angles P-C4'-P energy: -40.924 tors. eta vs tors. theta energy: -89.892 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: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -964.808710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.808710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.008710 (E_RNA) where: Base-Base interactions energy: -600.231 where: short stacking energy: -254.271 Base-Backbone interact. energy: -0.964 local terms energy: -271.814215 where: bonds (distance) C4'-P energy: -43.205 bonds (distance) P-C4' energy: -50.507 flat angles C4'-P-C4' energy: -57.382 flat angles P-C4'-P energy: -48.287 tors. eta vs tors. theta energy: -72.432 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: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -937.485512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.485512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.485512 (E_RNA) where: Base-Base interactions energy: -586.443 where: short stacking energy: -254.844 Base-Backbone interact. energy: 0.948 local terms energy: -261.990486 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -50.795 flat angles C4'-P-C4' energy: -50.703 flat angles P-C4'-P energy: -41.451 tors. eta vs tors. theta energy: -75.327 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: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -845.732868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.732868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.932868 (E_RNA) where: Base-Base interactions energy: -510.364 where: short stacking energy: -205.531 Base-Backbone interact. energy: -2.566 local terms energy: -241.002591 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -48.327 flat angles C4'-P-C4' energy: -45.938 flat angles P-C4'-P energy: -38.908 tors. eta vs tors. theta energy: -62.940 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: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -777.905642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.905642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.105642 (E_RNA) where: Base-Base interactions energy: -450.140 where: short stacking energy: -218.988 Base-Backbone interact. energy: -0.597 local terms energy: -235.367794 where: bonds (distance) C4'-P energy: -45.705 bonds (distance) P-C4' energy: -48.915 flat angles C4'-P-C4' energy: -54.803 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -57.120 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: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -714.363024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.363024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.363024 (E_RNA) where: Base-Base interactions energy: -396.407 where: short stacking energy: -188.930 Base-Backbone interact. energy: -0.403 local terms energy: -227.553673 where: bonds (distance) C4'-P energy: -45.937 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -56.537 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -52.761 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: 161 Temperature: 1.300000 Total energy: -608.581814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.581814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.381814 (E_RNA) where: Base-Base interactions energy: -345.690 where: short stacking energy: -139.313 Base-Backbone interact. energy: 0.908 local terms energy: -175.599015 where: bonds (distance) C4'-P energy: -48.449 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -39.022 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -19.210 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: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -580.112389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.112389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.112389 (E_RNA) where: Base-Base interactions energy: -312.296 where: short stacking energy: -124.925 Base-Backbone interact. energy: 5.136 local terms energy: -182.952586 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -50.141 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -29.685 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: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1056.116123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.116123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.316123 (E_RNA) where: Base-Base interactions energy: -672.472 where: short stacking energy: -288.126 Base-Backbone interact. energy: -1.373 local terms energy: -290.471266 where: bonds (distance) C4'-P energy: -51.321 bonds (distance) P-C4' energy: -56.351 flat angles C4'-P-C4' energy: -56.034 flat angles P-C4'-P energy: -38.185 tors. eta vs tors. theta energy: -88.580 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: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1039.009592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.009592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.409592 (E_RNA) where: Base-Base interactions energy: -664.089 where: short stacking energy: -280.537 Base-Backbone interact. energy: -0.578 local terms energy: -280.743213 where: bonds (distance) C4'-P energy: -48.126 bonds (distance) P-C4' energy: -53.155 flat angles C4'-P-C4' energy: -54.815 flat angles P-C4'-P energy: -41.228 tors. eta vs tors. theta energy: -83.419 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: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -992.918358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.918358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.318358 (E_RNA) where: Base-Base interactions energy: -616.703 where: short stacking energy: -257.181 Base-Backbone interact. energy: -0.719 local terms energy: -281.896430 where: bonds (distance) C4'-P energy: -48.002 bonds (distance) P-C4' energy: -55.013 flat angles C4'-P-C4' energy: -63.279 flat angles P-C4'-P energy: -38.522 tors. eta vs tors. theta energy: -77.082 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: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -963.503875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.503875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.903875 (E_RNA) where: Base-Base interactions energy: -577.184 where: short stacking energy: -262.728 Base-Backbone interact. energy: -0.302 local terms energy: -292.417810 where: bonds (distance) C4'-P energy: -55.818 bonds (distance) P-C4' energy: -49.885 flat angles C4'-P-C4' energy: -56.543 flat angles P-C4'-P energy: -42.719 tors. eta vs tors. theta energy: -87.453 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: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -949.389856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.389856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.589856 (E_RNA) where: Base-Base interactions energy: -586.310 where: short stacking energy: -241.740 Base-Backbone interact. energy: 0.808 local terms energy: -272.087709 where: bonds (distance) C4'-P energy: -48.567 bonds (distance) P-C4' energy: -54.836 flat angles C4'-P-C4' energy: -56.138 flat angles P-C4'-P energy: -44.115 tors. eta vs tors. theta energy: -68.432 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: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -843.541367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.541367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.941367 (E_RNA) where: Base-Base interactions energy: -508.063 where: short stacking energy: -212.072 Base-Backbone interact. energy: -0.422 local terms energy: -241.456270 where: bonds (distance) C4'-P energy: -46.354 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -50.933 flat angles P-C4'-P energy: -36.648 tors. eta vs tors. theta energy: -61.225 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: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -771.036028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.036028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.436028 (E_RNA) where: Base-Base interactions energy: -438.282 where: short stacking energy: -201.975 Base-Backbone interact. energy: -1.672 local terms energy: -237.482208 where: bonds (distance) C4'-P energy: -49.288 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -46.825 flat angles P-C4'-P energy: -37.449 tors. eta vs tors. theta energy: -60.996 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: 162 Temperature: 1.250000 Total energy: -659.643076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.643076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.643076 (E_RNA) where: Base-Base interactions energy: -386.326 where: short stacking energy: -156.214 Base-Backbone interact. energy: 0.151 local terms energy: -183.467842 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -54.042 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -31.020 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: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -597.389496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.389496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.989496 (E_RNA) where: Base-Base interactions energy: -320.682 where: short stacking energy: -145.497 Base-Backbone interact. energy: -0.457 local terms energy: -189.850595 where: bonds (distance) C4'-P energy: -40.645 bonds (distance) P-C4' energy: -51.258 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -30.702 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: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -633.115361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.115361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.115361 (E_RNA) where: Base-Base interactions energy: -361.330 where: short stacking energy: -156.485 Base-Backbone interact. energy: 1.107 local terms energy: -191.892735 where: bonds (distance) C4'-P energy: -46.248 bonds (distance) P-C4' energy: -41.338 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -35.101 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: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1057.566639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.566639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.766639 (E_RNA) where: Base-Base interactions energy: -676.683 where: short stacking energy: -307.500 Base-Backbone interact. energy: -0.617 local terms energy: -288.466961 where: bonds (distance) C4'-P energy: -48.800 bonds (distance) P-C4' energy: -55.829 flat angles C4'-P-C4' energy: -57.420 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -92.250 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: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1025.232733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.232733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.432733 (E_RNA) where: Base-Base interactions energy: -636.773 where: short stacking energy: -267.693 Base-Backbone interact. energy: -0.178 local terms energy: -296.481870 where: bonds (distance) C4'-P energy: -55.713 bonds (distance) P-C4' energy: -57.260 flat angles C4'-P-C4' energy: -56.940 flat angles P-C4'-P energy: -42.464 tors. eta vs tors. theta energy: -84.104 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: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -985.776243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.776243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.176243 (E_RNA) where: Base-Base interactions energy: -616.639 where: short stacking energy: -276.313 Base-Backbone interact. energy: -0.275 local terms energy: -275.262016 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -62.681 flat angles P-C4'-P energy: -38.696 tors. eta vs tors. theta energy: -78.060 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: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -946.172771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.172771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.572771 (E_RNA) where: Base-Base interactions energy: -587.311 where: short stacking energy: -241.123 Base-Backbone interact. energy: -2.979 local terms energy: -262.282028 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -60.231 flat angles C4'-P-C4' energy: -56.731 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -66.400 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: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -953.133823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.133823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.533823 (E_RNA) where: Base-Base interactions energy: -576.182 where: short stacking energy: -256.228 Base-Backbone interact. energy: -1.017 local terms energy: -282.334707 where: bonds (distance) C4'-P energy: -49.764 bonds (distance) P-C4' energy: -50.348 flat angles C4'-P-C4' energy: -53.356 flat angles P-C4'-P energy: -43.048 tors. eta vs tors. theta energy: -85.819 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: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -858.817454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.817454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.217454 (E_RNA) where: Base-Base interactions energy: -522.514 where: short stacking energy: -228.155 Base-Backbone interact. energy: 1.300 local terms energy: -244.003015 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -51.412 flat angles C4'-P-C4' energy: -58.633 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -59.780 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: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -782.321604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.321604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.721604 (E_RNA) where: Base-Base interactions energy: -464.573 where: short stacking energy: -218.728 Base-Backbone interact. energy: -0.449 local terms energy: -223.699368 where: bonds (distance) C4'-P energy: -45.689 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -49.305 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -61.580 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: 163 Temperature: 1.250000 Total energy: -668.687869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.687869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.687869 (E_RNA) where: Base-Base interactions energy: -364.504 where: short stacking energy: -158.005 Base-Backbone interact. energy: -1.986 local terms energy: -212.198160 where: bonds (distance) C4'-P energy: -53.115 bonds (distance) P-C4' energy: -47.251 flat angles C4'-P-C4' energy: -47.308 flat angles P-C4'-P energy: -30.291 tors. eta vs tors. theta energy: -34.234 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: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -608.742547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.742547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.942547 (E_RNA) where: Base-Base interactions energy: -333.033 where: short stacking energy: -146.166 Base-Backbone interact. energy: 2.467 local terms energy: -186.376795 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -49.672 flat angles C4'-P-C4' energy: -39.638 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -28.566 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: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -585.148696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.148696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.148696 (E_RNA) where: Base-Base interactions energy: -319.633 where: short stacking energy: -132.606 Base-Backbone interact. energy: -2.118 local terms energy: -173.397539 where: bonds (distance) C4'-P energy: -37.812 bonds (distance) P-C4' energy: -50.356 flat angles C4'-P-C4' energy: -49.017 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -15.423 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: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1050.794860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.794860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.994860 (E_RNA) where: Base-Base interactions energy: -648.305 where: short stacking energy: -272.827 Base-Backbone interact. energy: -1.114 local terms energy: -309.575706 where: bonds (distance) C4'-P energy: -58.725 bonds (distance) P-C4' energy: -63.857 flat angles C4'-P-C4' energy: -59.866 flat angles P-C4'-P energy: -39.756 tors. eta vs tors. theta energy: -87.372 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: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1015.775938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.775938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.975938 (E_RNA) where: Base-Base interactions energy: -658.137 where: short stacking energy: -271.820 Base-Backbone interact. energy: -1.633 local terms energy: -264.205674 where: bonds (distance) C4'-P energy: -47.543 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -61.614 flat angles P-C4'-P energy: -35.567 tors. eta vs tors. theta energy: -75.231 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: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1001.084997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.084997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.684997 (E_RNA) where: Base-Base interactions energy: -622.417 where: short stacking energy: -276.459 Base-Backbone interact. energy: -0.836 local terms energy: -291.432230 where: bonds (distance) C4'-P energy: -50.115 bonds (distance) P-C4' energy: -60.709 flat angles C4'-P-C4' energy: -55.472 flat angles P-C4'-P energy: -39.859 tors. eta vs tors. theta energy: -85.277 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: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -941.359640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.359640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.559640 (E_RNA) where: Base-Base interactions energy: -592.575 where: short stacking energy: -255.101 Base-Backbone interact. energy: -0.784 local terms energy: -256.200700 where: bonds (distance) C4'-P energy: -42.776 bonds (distance) P-C4' energy: -55.590 flat angles C4'-P-C4' energy: -52.203 flat angles P-C4'-P energy: -38.126 tors. eta vs tors. theta energy: -67.505 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: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -951.192447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.192447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.392447 (E_RNA) where: Base-Base interactions energy: -585.008 where: short stacking energy: -269.621 Base-Backbone interact. energy: 1.430 local terms energy: -275.814054 where: bonds (distance) C4'-P energy: -49.773 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -56.100 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -86.762 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: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -858.672064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.672064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.672064 (E_RNA) where: Base-Base interactions energy: -531.590 where: short stacking energy: -220.418 Base-Backbone interact. energy: -1.898 local terms energy: -235.184252 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -59.290 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -57.997 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: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -783.853285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.853285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.653285 (E_RNA) where: Base-Base interactions energy: -448.858 where: short stacking energy: -195.218 Base-Backbone interact. energy: -0.410 local terms energy: -246.384378 where: bonds (distance) C4'-P energy: -46.810 bonds (distance) P-C4' energy: -53.610 flat angles C4'-P-C4' energy: -55.756 flat angles P-C4'-P energy: -39.727 tors. eta vs tors. theta energy: -50.482 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: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -696.942814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.942814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.942814 (E_RNA) where: Base-Base interactions energy: -384.441 where: short stacking energy: -181.492 Base-Backbone interact. energy: 1.446 local terms energy: -223.947846 where: bonds (distance) C4'-P energy: -52.671 bonds (distance) P-C4' energy: -53.619 flat angles C4'-P-C4' energy: -54.839 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -39.928 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: 164 Temperature: 1.300000 Total energy: -696.646153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.646153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.646153 (E_RNA) where: Base-Base interactions energy: -423.926 where: short stacking energy: -186.077 Base-Backbone interact. energy: -2.050 local terms energy: -189.670258 where: bonds (distance) C4'-P energy: -32.165 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -47.943 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -41.321 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: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -591.568579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.568579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.368579 (E_RNA) where: Base-Base interactions energy: -328.568 where: short stacking energy: -145.518 Base-Backbone interact. energy: -0.856 local terms energy: -173.944408 where: bonds (distance) C4'-P energy: -42.642 bonds (distance) P-C4' energy: -43.329 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -23.217 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: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1061.251336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.251336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.651336 (E_RNA) where: Base-Base interactions energy: -659.176 where: short stacking energy: -283.758 Base-Backbone interact. energy: 0.021 local terms energy: -308.496503 where: bonds (distance) C4'-P energy: -50.759 bonds (distance) P-C4' energy: -56.386 flat angles C4'-P-C4' energy: -66.853 flat angles P-C4'-P energy: -45.164 tors. eta vs tors. theta energy: -89.335 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: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1028.253033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.253033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.653033 (E_RNA) where: Base-Base interactions energy: -645.115 where: short stacking energy: -284.369 Base-Backbone interact. energy: -1.097 local terms energy: -288.441026 where: bonds (distance) C4'-P energy: -45.346 bonds (distance) P-C4' energy: -55.399 flat angles C4'-P-C4' energy: -61.096 flat angles P-C4'-P energy: -41.115 tors. eta vs tors. theta energy: -85.486 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: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -991.595244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.595244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.995244 (E_RNA) where: Base-Base interactions energy: -616.036 where: short stacking energy: -269.906 Base-Backbone interact. energy: -0.182 local terms energy: -281.777766 where: bonds (distance) C4'-P energy: -54.265 bonds (distance) P-C4' energy: -45.629 flat angles C4'-P-C4' energy: -53.586 flat angles P-C4'-P energy: -47.382 tors. eta vs tors. theta energy: -80.916 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: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -982.904525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.904525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.104525 (E_RNA) where: Base-Base interactions energy: -608.317 where: short stacking energy: -267.830 Base-Backbone interact. energy: -2.214 local terms energy: -280.572970 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -49.468 flat angles C4'-P-C4' energy: -58.591 flat angles P-C4'-P energy: -41.673 tors. eta vs tors. theta energy: -84.097 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: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -926.069925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.069925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.269925 (E_RNA) where: Base-Base interactions energy: -559.616 where: short stacking energy: -244.000 Base-Backbone interact. energy: -0.536 local terms energy: -274.118058 where: bonds (distance) C4'-P energy: -44.454 bonds (distance) P-C4' energy: -56.813 flat angles C4'-P-C4' energy: -59.257 flat angles P-C4'-P energy: -39.786 tors. eta vs tors. theta energy: -73.808 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: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -827.683680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.683680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.083680 (E_RNA) where: Base-Base interactions energy: -501.610 where: short stacking energy: -198.256 Base-Backbone interact. energy: -1.679 local terms energy: -230.794504 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -51.727 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -54.244 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: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -852.904734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.904734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.304734 (E_RNA) where: Base-Base interactions energy: -520.009 where: short stacking energy: -204.493 Base-Backbone interact. energy: -0.828 local terms energy: -238.468032 where: bonds (distance) C4'-P energy: -50.339 bonds (distance) P-C4' energy: -51.034 flat angles C4'-P-C4' energy: -48.359 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -54.354 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: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -665.646465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.646465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.846465 (E_RNA) where: Base-Base interactions energy: -396.011 where: short stacking energy: -158.848 Base-Backbone interact. energy: 0.694 local terms energy: -178.529018 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -46.011 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -28.535 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: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -665.430572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.430572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.430572 (E_RNA) where: Base-Base interactions energy: -379.611 where: short stacking energy: -155.470 Base-Backbone interact. energy: -0.305 local terms energy: -195.514892 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -55.887 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -24.326 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: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -607.652802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.652802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.852802 (E_RNA) where: Base-Base interactions energy: -332.510 where: short stacking energy: -119.799 Base-Backbone interact. energy: 0.390 local terms energy: -183.732645 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -41.128 flat angles C4'-P-C4' energy: -47.535 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -20.847 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: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1069.459467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.459467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.659467 (E_RNA) where: Base-Base interactions energy: -673.200 where: short stacking energy: -284.595 Base-Backbone interact. energy: -0.072 local terms energy: -304.387385 where: bonds (distance) C4'-P energy: -61.524 bonds (distance) P-C4' energy: -56.406 flat angles C4'-P-C4' energy: -57.263 flat angles P-C4'-P energy: -42.235 tors. eta vs tors. theta energy: -86.959 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: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1028.725050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.725050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.125050 (E_RNA) where: Base-Base interactions energy: -638.937 where: short stacking energy: -271.181 Base-Backbone interact. energy: -0.171 local terms energy: -296.016880 where: bonds (distance) C4'-P energy: -42.761 bonds (distance) P-C4' energy: -56.947 flat angles C4'-P-C4' energy: -65.866 flat angles P-C4'-P energy: -48.519 tors. eta vs tors. theta energy: -81.924 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: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1007.678524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.678524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.878524 (E_RNA) where: Base-Base interactions energy: -632.312 where: short stacking energy: -288.086 Base-Backbone interact. energy: -0.955 local terms energy: -282.612296 where: bonds (distance) C4'-P energy: -49.149 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -59.566 flat angles P-C4'-P energy: -41.520 tors. eta vs tors. theta energy: -86.452 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: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -967.619494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.619494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.019494 (E_RNA) where: Base-Base interactions energy: -601.265 where: short stacking energy: -272.046 Base-Backbone interact. energy: -0.791 local terms energy: -271.964053 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -57.491 flat angles P-C4'-P energy: -41.886 tors. eta vs tors. theta energy: -81.981 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: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -899.673524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.673524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.273524 (E_RNA) where: Base-Base interactions energy: -548.711 where: short stacking energy: -240.342 Base-Backbone interact. energy: -0.594 local terms energy: -263.968569 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -49.404 flat angles C4'-P-C4' energy: -48.537 flat angles P-C4'-P energy: -38.161 tors. eta vs tors. theta energy: -77.934 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: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -821.492206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.492206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.492206 (E_RNA) where: Base-Base interactions energy: -490.714 where: short stacking energy: -209.496 Base-Backbone interact. energy: -0.076 local terms energy: -240.702294 where: bonds (distance) C4'-P energy: -43.292 bonds (distance) P-C4' energy: -47.617 flat angles C4'-P-C4' energy: -50.279 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -65.671 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: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -843.757523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.757523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.157523 (E_RNA) where: Base-Base interactions energy: -504.459 where: short stacking energy: -205.445 Base-Backbone interact. energy: -1.792 local terms energy: -243.905985 where: bonds (distance) C4'-P energy: -58.333 bonds (distance) P-C4' energy: -39.248 flat angles C4'-P-C4' energy: -53.893 flat angles P-C4'-P energy: -37.888 tors. eta vs tors. theta energy: -54.544 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: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -664.766884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.766884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.966884 (E_RNA) where: Base-Base interactions energy: -388.199 where: short stacking energy: -157.633 Base-Backbone interact. energy: 0.959 local terms energy: -194.727146 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -49.248 flat angles C4'-P-C4' energy: -45.319 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -28.232 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: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -616.325686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.325686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.525686 (E_RNA) where: Base-Base interactions energy: -338.897 where: short stacking energy: -143.586 Base-Backbone interact. energy: -0.441 local terms energy: -185.187300 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -33.926 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: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -589.198862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.198862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.398862 (E_RNA) where: Base-Base interactions energy: -316.352 where: short stacking energy: -129.567 Base-Backbone interact. energy: -1.046 local terms energy: -180.000468 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -51.596 flat angles P-C4'-P energy: -39.294 tors. eta vs tors. theta energy: -13.913 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: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1063.728816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.728816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.128816 (E_RNA) where: Base-Base interactions energy: -660.849 where: short stacking energy: -289.881 Base-Backbone interact. energy: -0.301 local terms energy: -308.978619 where: bonds (distance) C4'-P energy: -54.158 bonds (distance) P-C4' energy: -59.830 flat angles C4'-P-C4' energy: -61.930 flat angles P-C4'-P energy: -45.068 tors. eta vs tors. theta energy: -87.992 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: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1028.629527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.629527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.829527 (E_RNA) where: Base-Base interactions energy: -649.238 where: short stacking energy: -284.913 Base-Backbone interact. energy: 0.296 local terms energy: -287.887007 where: bonds (distance) C4'-P energy: -50.474 bonds (distance) P-C4' energy: -54.005 flat angles C4'-P-C4' energy: -60.723 flat angles P-C4'-P energy: -42.017 tors. eta vs tors. theta energy: -80.668 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: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -972.899813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.899813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.699813 (E_RNA) where: Base-Base interactions energy: -600.949 where: short stacking energy: -267.268 Base-Backbone interact. energy: -1.439 local terms energy: -282.311553 where: bonds (distance) C4'-P energy: -57.489 bonds (distance) P-C4' energy: -54.554 flat angles C4'-P-C4' energy: -58.306 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -79.124 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: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -982.286541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.286541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.686541 (E_RNA) where: Base-Base interactions energy: -606.399 where: short stacking energy: -245.076 Base-Backbone interact. energy: -1.253 local terms energy: -281.034266 where: bonds (distance) C4'-P energy: -52.902 bonds (distance) P-C4' energy: -48.345 flat angles C4'-P-C4' energy: -57.873 flat angles P-C4'-P energy: -48.450 tors. eta vs tors. theta energy: -73.464 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: 5, replica: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -928.097879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.097879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.297879 (E_RNA) where: Base-Base interactions energy: -557.554 where: short stacking energy: -253.038 Base-Backbone interact. energy: -0.621 local terms energy: -278.123160 where: bonds (distance) C4'-P energy: -56.519 bonds (distance) P-C4' energy: -52.245 flat angles C4'-P-C4' energy: -55.488 flat angles P-C4'-P energy: -41.510 tors. eta vs tors. theta energy: -72.361 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: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -863.070773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.070773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.070773 (E_RNA) where: Base-Base interactions energy: -519.412 where: short stacking energy: -214.930 Base-Backbone interact. energy: -0.402 local terms energy: -253.256391 where: bonds (distance) C4'-P energy: -55.213 bonds (distance) P-C4' energy: -42.991 flat angles C4'-P-C4' energy: -59.503 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -63.038 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: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -794.967095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.967095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.167095 (E_RNA) where: Base-Base interactions energy: -477.232 where: short stacking energy: -198.360 Base-Backbone interact. energy: 0.453 local terms energy: -226.387300 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -49.221 flat angles C4'-P-C4' energy: -41.077 flat angles P-C4'-P energy: -36.239 tors. eta vs tors. theta energy: -58.027 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: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -661.996631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.996631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.396631 (E_RNA) where: Base-Base interactions energy: -368.325 where: short stacking energy: -137.758 Base-Backbone interact. energy: -2.057 local terms energy: -198.014262 where: bonds (distance) C4'-P energy: -46.893 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -33.391 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: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -608.750559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.750559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.950559 (E_RNA) where: Base-Base interactions energy: -327.720 where: short stacking energy: -126.416 Base-Backbone interact. energy: -0.811 local terms energy: -188.419384 where: bonds (distance) C4'-P energy: -45.105 bonds (distance) P-C4' energy: -54.609 flat angles C4'-P-C4' energy: -44.089 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -25.286 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: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -628.537977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.537977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.337977 (E_RNA) where: Base-Base interactions energy: -351.003 where: short stacking energy: -149.666 Base-Backbone interact. energy: -1.365 local terms energy: -187.970398 where: bonds (distance) C4'-P energy: -33.871 bonds (distance) P-C4' energy: -45.337 flat angles C4'-P-C4' energy: -49.142 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -28.634 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: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1043.937248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.937248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.137248 (E_RNA) where: Base-Base interactions energy: -654.383 where: short stacking energy: -280.646 Base-Backbone interact. energy: -0.463 local terms energy: -297.291034 where: bonds (distance) C4'-P energy: -51.381 bonds (distance) P-C4' energy: -60.884 flat angles C4'-P-C4' energy: -55.088 flat angles P-C4'-P energy: -43.777 tors. eta vs tors. theta energy: -86.160 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: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1036.049606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.049606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.449606 (E_RNA) where: Base-Base interactions energy: -647.372 where: short stacking energy: -285.829 Base-Backbone interact. energy: -0.076 local terms energy: -295.000856 where: bonds (distance) C4'-P energy: -47.510 bonds (distance) P-C4' energy: -51.091 flat angles C4'-P-C4' energy: -60.987 flat angles P-C4'-P energy: -45.133 tors. eta vs tors. theta energy: -90.280 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: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1004.697625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.697625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.897625 (E_RNA) where: Base-Base interactions energy: -629.282 where: short stacking energy: -255.554 Base-Backbone interact. energy: -1.190 local terms energy: -282.425259 where: bonds (distance) C4'-P energy: -49.489 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -63.350 flat angles P-C4'-P energy: -42.327 tors. eta vs tors. theta energy: -80.770 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: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -960.400986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.400986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.600986 (E_RNA) where: Base-Base interactions energy: -589.040 where: short stacking energy: -264.688 Base-Backbone interact. energy: -1.339 local terms energy: -278.221048 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -54.786 flat angles C4'-P-C4' energy: -58.009 flat angles P-C4'-P energy: -41.805 tors. eta vs tors. theta energy: -81.004 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: 5, replica: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -918.766169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.766169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.166169 (E_RNA) where: Base-Base interactions energy: -549.285 where: short stacking energy: -231.101 Base-Backbone interact. energy: -1.449 local terms energy: -274.432062 where: bonds (distance) C4'-P energy: -54.387 bonds (distance) P-C4' energy: -54.498 flat angles C4'-P-C4' energy: -58.410 flat angles P-C4'-P energy: -39.804 tors. eta vs tors. theta energy: -67.334 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: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -821.264709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.264709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.064709 (E_RNA) where: Base-Base interactions energy: -485.566 where: short stacking energy: -216.275 Base-Backbone interact. energy: -0.802 local terms energy: -246.696739 where: bonds (distance) C4'-P energy: -54.098 bonds (distance) P-C4' energy: -46.506 flat angles C4'-P-C4' energy: -48.936 flat angles P-C4'-P energy: -37.454 tors. eta vs tors. theta energy: -59.702 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: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -769.510203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.510203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.710203 (E_RNA) where: Base-Base interactions energy: -454.705 where: short stacking energy: -177.831 Base-Backbone interact. energy: 1.151 local terms energy: -224.155836 where: bonds (distance) C4'-P energy: -48.549 bonds (distance) P-C4' energy: -45.588 flat angles C4'-P-C4' energy: -48.216 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -53.174 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: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -697.780215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.780215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.180215 (E_RNA) where: Base-Base interactions energy: -409.110 where: short stacking energy: -165.329 Base-Backbone interact. energy: -0.496 local terms energy: -203.575000 where: bonds (distance) C4'-P energy: -48.424 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -51.099 flat angles P-C4'-P energy: -31.215 tors. eta vs tors. theta energy: -33.222 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: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -660.910912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.910912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.910912 (E_RNA) where: Base-Base interactions energy: -374.812 where: short stacking energy: -169.499 Base-Backbone interact. energy: -1.002 local terms energy: -195.096514 where: bonds (distance) C4'-P energy: -46.904 bonds (distance) P-C4' energy: -40.296 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -37.911 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: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -585.076562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.076562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.276562 (E_RNA) where: Base-Base interactions energy: -304.012 where: short stacking energy: -129.092 Base-Backbone interact. energy: -0.315 local terms energy: -188.949373 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -41.384 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -28.263 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: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1057.612942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.612942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.012942 (E_RNA) where: Base-Base interactions energy: -671.728 where: short stacking energy: -303.918 Base-Backbone interact. energy: 0.187 local terms energy: -292.472527 where: bonds (distance) C4'-P energy: -58.102 bonds (distance) P-C4' energy: -51.497 flat angles C4'-P-C4' energy: -55.048 flat angles P-C4'-P energy: -37.310 tors. eta vs tors. theta energy: -90.516 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: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1016.357450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.357450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.757450 (E_RNA) where: Base-Base interactions energy: -636.465 where: short stacking energy: -273.244 Base-Backbone interact. energy: 1.739 local terms energy: -288.031754 where: bonds (distance) C4'-P energy: -50.253 bonds (distance) P-C4' energy: -57.815 flat angles C4'-P-C4' energy: -58.509 flat angles P-C4'-P energy: -39.611 tors. eta vs tors. theta energy: -81.843 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: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -989.573361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.573361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.973361 (E_RNA) where: Base-Base interactions energy: -625.416 where: short stacking energy: -256.121 Base-Backbone interact. energy: -1.047 local terms energy: -269.510357 where: bonds (distance) C4'-P energy: -42.501 bonds (distance) P-C4' energy: -52.935 flat angles C4'-P-C4' energy: -62.372 flat angles P-C4'-P energy: -40.774 tors. eta vs tors. theta energy: -70.928 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: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -980.561053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.561053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.961053 (E_RNA) where: Base-Base interactions energy: -596.563 where: short stacking energy: -266.490 Base-Backbone interact. energy: -0.181 local terms energy: -290.217908 where: bonds (distance) C4'-P energy: -55.360 bonds (distance) P-C4' energy: -52.818 flat angles C4'-P-C4' energy: -60.268 flat angles P-C4'-P energy: -36.447 tors. eta vs tors. theta energy: -85.326 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: 5, replica: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -885.710449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.710449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.110449 (E_RNA) where: Base-Base interactions energy: -534.743 where: short stacking energy: -233.587 Base-Backbone interact. energy: -0.474 local terms energy: -256.892961 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -47.531 flat angles C4'-P-C4' energy: -52.729 flat angles P-C4'-P energy: -39.584 tors. eta vs tors. theta energy: -72.235 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: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -804.398147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.398147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.398147 (E_RNA) where: Base-Base interactions energy: -469.473 where: short stacking energy: -200.220 Base-Backbone interact. energy: 1.162 local terms energy: -246.088049 where: bonds (distance) C4'-P energy: -49.793 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -54.168 flat angles P-C4'-P energy: -42.409 tors. eta vs tors. theta energy: -52.457 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: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -776.968622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.968622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.368622 (E_RNA) where: Base-Base interactions energy: -452.408 where: short stacking energy: -203.746 Base-Backbone interact. energy: -0.764 local terms energy: -230.196330 where: bonds (distance) C4'-P energy: -49.573 bonds (distance) P-C4' energy: -50.771 flat angles C4'-P-C4' energy: -38.225 flat angles P-C4'-P energy: -35.174 tors. eta vs tors. theta energy: -56.453 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: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -710.992295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.992295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.992295 (E_RNA) where: Base-Base interactions energy: -417.093 where: short stacking energy: -174.484 Base-Backbone interact. energy: 0.047 local terms energy: -203.946277 where: bonds (distance) C4'-P energy: -36.207 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -53.829 flat angles P-C4'-P energy: -39.923 tors. eta vs tors. theta energy: -29.958 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: 169 Temperature: 1.300000 Total energy: -687.856834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.856834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.056834 (E_RNA) where: Base-Base interactions energy: -404.572 where: short stacking energy: -178.473 Base-Backbone interact. energy: -1.032 local terms energy: -190.452985 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -49.823 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -42.514 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: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -573.639630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.639630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.839630 (E_RNA) where: Base-Base interactions energy: -307.230 where: short stacking energy: -130.091 Base-Backbone interact. energy: -1.621 local terms energy: -172.988163 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -47.482 flat angles C4'-P-C4' energy: -45.140 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -23.799 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: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1054.833996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.833996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.233996 (E_RNA) where: Base-Base interactions energy: -658.112 where: short stacking energy: -290.779 Base-Backbone interact. energy: -0.592 local terms energy: -302.529966 where: bonds (distance) C4'-P energy: -64.735 bonds (distance) P-C4' energy: -52.224 flat angles C4'-P-C4' energy: -53.367 flat angles P-C4'-P energy: -42.933 tors. eta vs tors. theta energy: -89.271 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: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1030.766319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.766319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.966319 (E_RNA) where: Base-Base interactions energy: -664.317 where: short stacking energy: -285.883 Base-Backbone interact. energy: -0.397 local terms energy: -274.253280 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -49.861 flat angles C4'-P-C4' energy: -59.002 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -88.358 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: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -994.483928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.483928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.883928 (E_RNA) where: Base-Base interactions energy: -626.365 where: short stacking energy: -269.229 Base-Backbone interact. energy: -0.578 local terms energy: -273.940808 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -52.941 flat angles C4'-P-C4' energy: -60.384 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -76.099 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: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -989.782753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.782753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.782753 (E_RNA) where: Base-Base interactions energy: -619.851 where: short stacking energy: -274.661 Base-Backbone interact. energy: 0.251 local terms energy: -280.182575 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -60.750 flat angles C4'-P-C4' energy: -55.199 flat angles P-C4'-P energy: -35.080 tors. eta vs tors. theta energy: -84.777 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: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -820.111435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.111435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.311435 (E_RNA) where: Base-Base interactions energy: -486.346 where: short stacking energy: -213.402 Base-Backbone interact. energy: -1.289 local terms energy: -240.675811 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -52.771 flat angles C4'-P-C4' energy: -49.972 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -61.759 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: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -870.554614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.554614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.554614 (E_RNA) where: Base-Base interactions energy: -536.379 where: short stacking energy: -236.278 Base-Backbone interact. energy: -0.864 local terms energy: -243.311220 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -50.544 flat angles P-C4'-P energy: -44.556 tors. eta vs tors. theta energy: -68.640 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: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -776.314956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.314956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.714956 (E_RNA) where: Base-Base interactions energy: -450.217 where: short stacking energy: -194.364 Base-Backbone interact. energy: 1.208 local terms energy: -233.706021 where: bonds (distance) C4'-P energy: -53.895 bonds (distance) P-C4' energy: -47.644 flat angles C4'-P-C4' energy: -50.696 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -50.071 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: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -694.162664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.162664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.962664 (E_RNA) where: Base-Base interactions energy: -402.524 where: short stacking energy: -162.598 Base-Backbone interact. energy: 1.178 local terms energy: -204.616287 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -51.670 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -36.848 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: 170 Temperature: 1.300000 Total energy: -650.512054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.512054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.912054 (E_RNA) where: Base-Base interactions energy: -373.316 where: short stacking energy: -142.431 Base-Backbone interact. energy: 1.008 local terms energy: -184.604608 where: bonds (distance) C4'-P energy: -44.323 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -39.964 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -34.459 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: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -572.608553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.608553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.408553 (E_RNA) where: Base-Base interactions energy: -312.905 where: short stacking energy: -145.538 Base-Backbone interact. energy: -2.349 local terms energy: -169.154470 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -40.848 flat angles C4'-P-C4' energy: -41.294 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -19.485 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: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1065.453745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.453745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.653745 (E_RNA) where: Base-Base interactions energy: -660.468 where: short stacking energy: -280.315 Base-Backbone interact. energy: -1.076 local terms energy: -312.110023 where: bonds (distance) C4'-P energy: -60.873 bonds (distance) P-C4' energy: -57.615 flat angles C4'-P-C4' energy: -63.489 flat angles P-C4'-P energy: -42.503 tors. eta vs tors. theta energy: -87.631 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: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1037.294358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.294358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.694358 (E_RNA) where: Base-Base interactions energy: -660.495 where: short stacking energy: -277.701 Base-Backbone interact. energy: -1.134 local terms energy: -282.064909 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -51.931 flat angles C4'-P-C4' energy: -58.189 flat angles P-C4'-P energy: -44.573 tors. eta vs tors. theta energy: -81.934 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: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -996.219529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.219529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.419529 (E_RNA) where: Base-Base interactions energy: -622.812 where: short stacking energy: -270.684 Base-Backbone interact. energy: 4.637 local terms energy: -286.244486 where: bonds (distance) C4'-P energy: -48.875 bonds (distance) P-C4' energy: -55.410 flat angles C4'-P-C4' energy: -62.062 flat angles P-C4'-P energy: -39.346 tors. eta vs tors. theta energy: -80.551 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: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -997.739641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.739641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.739641 (E_RNA) where: Base-Base interactions energy: -627.684 where: short stacking energy: -276.593 Base-Backbone interact. energy: 0.278 local terms energy: -280.333343 where: bonds (distance) C4'-P energy: -54.273 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -55.611 flat angles P-C4'-P energy: -38.797 tors. eta vs tors. theta energy: -88.120 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: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -846.327370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.327370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.727370 (E_RNA) where: Base-Base interactions energy: -503.178 where: short stacking energy: -211.731 Base-Backbone interact. energy: -0.901 local terms energy: -248.648597 where: bonds (distance) C4'-P energy: -40.021 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -58.108 flat angles P-C4'-P energy: -41.774 tors. eta vs tors. theta energy: -61.216 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: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -857.867191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.867191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.067191 (E_RNA) where: Base-Base interactions energy: -504.670 where: short stacking energy: -218.626 Base-Backbone interact. energy: 0.581 local terms energy: -261.978479 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -59.169 flat angles C4'-P-C4' energy: -56.786 flat angles P-C4'-P energy: -45.526 tors. eta vs tors. theta energy: -54.528 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: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -853.381778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.381778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.781778 (E_RNA) where: Base-Base interactions energy: -537.963 where: short stacking energy: -219.014 Base-Backbone interact. energy: -1.004 local terms energy: -220.815307 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -49.449 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -64.695 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: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -667.630572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.630572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.830572 (E_RNA) where: Base-Base interactions energy: -376.921 where: short stacking energy: -170.763 Base-Backbone interact. energy: 1.069 local terms energy: -199.978937 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -56.396 flat angles P-C4'-P energy: -40.602 tors. eta vs tors. theta energy: -25.848 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: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -606.815156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.815156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.215156 (E_RNA) where: Base-Base interactions energy: -303.535 where: short stacking energy: -136.321 Base-Backbone interact. energy: 0.010 local terms energy: -209.690505 where: bonds (distance) C4'-P energy: -53.317 bonds (distance) P-C4' energy: -50.558 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -30.776 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: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -566.873096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.873096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.273096 (E_RNA) where: Base-Base interactions energy: -331.976 where: short stacking energy: -154.213 Base-Backbone interact. energy: -1.952 local terms energy: -139.345156 where: bonds (distance) C4'-P energy: -35.540 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -25.012 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: 172 Temperature: 0.900000 Total energy: -1052.699684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.699684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.899684 (E_RNA) where: Base-Base interactions energy: -653.222 where: short stacking energy: -282.974 Base-Backbone interact. energy: -0.288 local terms energy: -307.389575 where: bonds (distance) C4'-P energy: -57.377 bonds (distance) P-C4' energy: -51.363 flat angles C4'-P-C4' energy: -68.539 flat angles P-C4'-P energy: -46.875 tors. eta vs tors. theta energy: -83.236 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: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1015.607218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.607218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.007218 (E_RNA) where: Base-Base interactions energy: -646.425 where: short stacking energy: -274.407 Base-Backbone interact. energy: -1.323 local terms energy: -274.258821 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -52.770 flat angles C4'-P-C4' energy: -65.350 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -80.321 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: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1014.976468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.976468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.176468 (E_RNA) where: Base-Base interactions energy: -630.387 where: short stacking energy: -280.359 Base-Backbone interact. energy: 0.772 local terms energy: -293.562060 where: bonds (distance) C4'-P energy: -56.486 bonds (distance) P-C4' energy: -52.532 flat angles C4'-P-C4' energy: -59.501 flat angles P-C4'-P energy: -39.326 tors. eta vs tors. theta energy: -85.717 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: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -962.594322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.594322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.994322 (E_RNA) where: Base-Base interactions energy: -602.330 where: short stacking energy: -258.483 Base-Backbone interact. energy: -0.482 local terms energy: -266.182238 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -51.099 flat angles C4'-P-C4' energy: -59.109 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -74.976 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: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -882.964524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.964524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.364524 (E_RNA) where: Base-Base interactions energy: -534.471 where: short stacking energy: -257.530 Base-Backbone interact. energy: -0.970 local terms energy: -253.923635 where: bonds (distance) C4'-P energy: -48.345 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -52.902 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -78.643 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: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -809.645218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.645218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.845218 (E_RNA) where: Base-Base interactions energy: -474.701 where: short stacking energy: -203.463 Base-Backbone interact. energy: -3.894 local terms energy: -239.249661 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -51.817 flat angles C4'-P-C4' energy: -48.379 flat angles P-C4'-P energy: -40.966 tors. eta vs tors. theta energy: -53.214 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: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -839.488015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.488015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.888015 (E_RNA) where: Base-Base interactions energy: -505.718 where: short stacking energy: -212.329 Base-Backbone interact. energy: -0.526 local terms energy: -239.644000 where: bonds (distance) C4'-P energy: -42.713 bonds (distance) P-C4' energy: -39.646 flat angles C4'-P-C4' energy: -56.247 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -67.920 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: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -646.257209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.257209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.857209 (E_RNA) where: Base-Base interactions energy: -362.910 where: short stacking energy: -156.908 Base-Backbone interact. energy: -2.653 local terms energy: -194.294441 where: bonds (distance) C4'-P energy: -47.846 bonds (distance) P-C4' energy: -51.537 flat angles C4'-P-C4' energy: -49.541 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -31.544 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: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -597.049431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.049431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.249431 (E_RNA) where: Base-Base interactions energy: -305.335 where: short stacking energy: -154.544 Base-Backbone interact. energy: -1.144 local terms energy: -198.770270 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -47.607 flat angles P-C4'-P energy: -33.897 tors. eta vs tors. theta energy: -31.704 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: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -559.908308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.908308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.308308 (E_RNA) where: Base-Base interactions energy: -286.450 where: short stacking energy: -139.682 Base-Backbone interact. energy: -1.113 local terms energy: -178.745288 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -21.343 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: 173 Temperature: 0.900000 Total energy: -1075.110596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.110596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.510596 (E_RNA) where: Base-Base interactions energy: -663.943 where: short stacking energy: -282.104 Base-Backbone interact. energy: -0.670 local terms energy: -316.897971 where: bonds (distance) C4'-P energy: -60.054 bonds (distance) P-C4' energy: -63.510 flat angles C4'-P-C4' energy: -61.669 flat angles P-C4'-P energy: -42.896 tors. eta vs tors. theta energy: -88.769 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: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1030.767291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.767291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.167291 (E_RNA) where: Base-Base interactions energy: -629.953 where: short stacking energy: -270.169 Base-Backbone interact. energy: 0.111 local terms energy: -307.325061 where: bonds (distance) C4'-P energy: -54.707 bonds (distance) P-C4' energy: -64.357 flat angles C4'-P-C4' energy: -61.834 flat angles P-C4'-P energy: -45.978 tors. eta vs tors. theta energy: -80.448 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: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1024.155288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.155288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.355288 (E_RNA) where: Base-Base interactions energy: -641.034 where: short stacking energy: -302.315 Base-Backbone interact. energy: 0.997 local terms energy: -292.318456 where: bonds (distance) C4'-P energy: -50.219 bonds (distance) P-C4' energy: -51.286 flat angles C4'-P-C4' energy: -62.383 flat angles P-C4'-P energy: -37.571 tors. eta vs tors. theta energy: -90.859 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: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -960.509774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.509774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.909774 (E_RNA) where: Base-Base interactions energy: -584.163 where: short stacking energy: -254.329 Base-Backbone interact. energy: 3.555 local terms energy: -286.301267 where: bonds (distance) C4'-P energy: -51.238 bonds (distance) P-C4' energy: -53.476 flat angles C4'-P-C4' energy: -59.621 flat angles P-C4'-P energy: -46.323 tors. eta vs tors. theta energy: -75.644 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: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -887.769915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.769915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.169915 (E_RNA) where: Base-Base interactions energy: -519.702 where: short stacking energy: -238.330 Base-Backbone interact. energy: -2.184 local terms energy: -272.283794 where: bonds (distance) C4'-P energy: -46.859 bonds (distance) P-C4' energy: -55.502 flat angles C4'-P-C4' energy: -60.340 flat angles P-C4'-P energy: -39.059 tors. eta vs tors. theta energy: -70.523 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: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -856.510142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.510142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.910142 (E_RNA) where: Base-Base interactions energy: -510.028 where: short stacking energy: -230.928 Base-Backbone interact. energy: -0.426 local terms energy: -252.456116 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -55.981 flat angles C4'-P-C4' energy: -54.586 flat angles P-C4'-P energy: -36.487 tors. eta vs tors. theta energy: -61.381 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: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -753.709461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.709461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.709461 (E_RNA) where: Base-Base interactions energy: -437.281 where: short stacking energy: -181.087 Base-Backbone interact. energy: 2.256 local terms energy: -228.684966 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -52.736 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -53.065 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: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -632.584500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.584500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.984500 (E_RNA) where: Base-Base interactions energy: -346.861 where: short stacking energy: -158.235 Base-Backbone interact. energy: -0.313 local terms energy: -191.810376 where: bonds (distance) C4'-P energy: -42.360 bonds (distance) P-C4' energy: -49.505 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -30.063 tors. eta vs tors. theta energy: -27.356 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: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -661.971458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.971458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.371458 (E_RNA) where: Base-Base interactions energy: -377.062 where: short stacking energy: -147.050 Base-Backbone interact. energy: -1.258 local terms energy: -199.051457 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -44.371 flat angles C4'-P-C4' energy: -49.636 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -31.024 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: 10, replica: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -573.208485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.208485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.408485 (E_RNA) where: Base-Base interactions energy: -287.296 where: short stacking energy: -131.671 Base-Backbone interact. energy: 0.073 local terms energy: -194.185136 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -40.618 flat angles C4'-P-C4' energy: -43.385 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -35.483 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: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1081.098763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.098763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.498763 (E_RNA) where: Base-Base interactions energy: -678.876 where: short stacking energy: -306.336 Base-Backbone interact. energy: 0.366 local terms energy: -308.988855 where: bonds (distance) C4'-P energy: -52.368 bonds (distance) P-C4' energy: -55.661 flat angles C4'-P-C4' energy: -65.055 flat angles P-C4'-P energy: -45.140 tors. eta vs tors. theta energy: -90.765 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: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1024.649435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.649435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.049435 (E_RNA) where: Base-Base interactions energy: -632.486 where: short stacking energy: -274.598 Base-Backbone interact. energy: -0.194 local terms energy: -298.370008 where: bonds (distance) C4'-P energy: -56.090 bonds (distance) P-C4' energy: -57.733 flat angles C4'-P-C4' energy: -62.423 flat angles P-C4'-P energy: -39.858 tors. eta vs tors. theta energy: -82.265 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: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1015.513394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.513394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.713394 (E_RNA) where: Base-Base interactions energy: -623.550 where: short stacking energy: -290.340 Base-Backbone interact. energy: -0.887 local terms energy: -299.276563 where: bonds (distance) C4'-P energy: -53.963 bonds (distance) P-C4' energy: -51.198 flat angles C4'-P-C4' energy: -62.949 flat angles P-C4'-P energy: -40.901 tors. eta vs tors. theta energy: -90.267 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: 4, replica: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -956.646863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.646863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.446863 (E_RNA) where: Base-Base interactions energy: -606.197 where: short stacking energy: -248.555 Base-Backbone interact. energy: -1.529 local terms energy: -260.720930 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -52.225 flat angles C4'-P-C4' energy: -61.032 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -68.183 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: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -923.724032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.724032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.924032 (E_RNA) where: Base-Base interactions energy: -562.417 where: short stacking energy: -251.051 Base-Backbone interact. energy: 1.275 local terms energy: -270.781512 where: bonds (distance) C4'-P energy: -55.217 bonds (distance) P-C4' energy: -42.845 flat angles C4'-P-C4' energy: -56.467 flat angles P-C4'-P energy: -39.258 tors. eta vs tors. theta energy: -76.995 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: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -816.146452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.146452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.346452 (E_RNA) where: Base-Base interactions energy: -492.203 where: short stacking energy: -218.592 Base-Backbone interact. energy: 1.321 local terms energy: -233.464988 where: bonds (distance) C4'-P energy: -40.373 bonds (distance) P-C4' energy: -47.804 flat angles C4'-P-C4' energy: -56.556 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -57.857 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: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -800.253587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.253587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.453587 (E_RNA) where: Base-Base interactions energy: -489.164 where: short stacking energy: -223.620 Base-Backbone interact. energy: -0.371 local terms energy: -218.918525 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -39.778 flat angles C4'-P-C4' energy: -48.992 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -57.830 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: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -602.856933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.856933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.256933 (E_RNA) where: Base-Base interactions energy: -324.167 where: short stacking energy: -131.095 Base-Backbone interact. energy: -1.165 local terms energy: -183.925626 where: bonds (distance) C4'-P energy: -42.171 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -51.020 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -25.062 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: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -676.174655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.174655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.574655 (E_RNA) where: Base-Base interactions energy: -392.281 where: short stacking energy: -159.214 Base-Backbone interact. energy: -1.409 local terms energy: -197.883896 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -47.658 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -26.370 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: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -568.150156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.150156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.350156 (E_RNA) where: Base-Base interactions energy: -314.535 where: short stacking energy: -145.939 Base-Backbone interact. energy: -0.885 local terms energy: -160.930185 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -49.644 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -8.956 tors. eta vs tors. theta energy: -17.768 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: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1057.555497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.555497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.555497 (E_RNA) where: Base-Base interactions energy: -674.940 where: short stacking energy: -307.634 Base-Backbone interact. energy: 2.418 local terms energy: -295.033657 where: bonds (distance) C4'-P energy: -49.952 bonds (distance) P-C4' energy: -59.727 flat angles C4'-P-C4' energy: -60.071 flat angles P-C4'-P energy: -38.934 tors. eta vs tors. theta energy: -86.350 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: 2, replica: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1030.820216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.820216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.220216 (E_RNA) where: Base-Base interactions energy: -635.672 where: short stacking energy: -297.611 Base-Backbone interact. energy: -0.912 local terms energy: -300.636651 where: bonds (distance) C4'-P energy: -49.629 bonds (distance) P-C4' energy: -55.734 flat angles C4'-P-C4' energy: -57.457 flat angles P-C4'-P energy: -41.322 tors. eta vs tors. theta energy: -96.495 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: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -991.393681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.393681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.593681 (E_RNA) where: Base-Base interactions energy: -616.245 where: short stacking energy: -265.088 Base-Backbone interact. energy: -0.357 local terms energy: -282.990738 where: bonds (distance) C4'-P energy: -55.207 bonds (distance) P-C4' energy: -44.894 flat angles C4'-P-C4' energy: -64.940 flat angles P-C4'-P energy: -37.198 tors. eta vs tors. theta energy: -80.751 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: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -962.401766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.401766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.601766 (E_RNA) where: Base-Base interactions energy: -611.696 where: short stacking energy: -257.069 Base-Backbone interact. energy: -0.355 local terms energy: -258.551097 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -49.085 flat angles C4'-P-C4' energy: -51.044 flat angles P-C4'-P energy: -42.648 tors. eta vs tors. theta energy: -76.008 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: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -898.876459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.876459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.276459 (E_RNA) where: Base-Base interactions energy: -567.416 where: short stacking energy: -250.198 Base-Backbone interact. energy: -0.875 local terms energy: -236.985391 where: bonds (distance) C4'-P energy: -37.857 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -48.275 flat angles P-C4'-P energy: -33.344 tors. eta vs tors. theta energy: -72.693 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: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -885.720215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.720215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.720215 (E_RNA) where: Base-Base interactions energy: -540.766 where: short stacking energy: -213.640 Base-Backbone interact. energy: -0.041 local terms energy: -254.913404 where: bonds (distance) C4'-P energy: -46.502 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -62.217 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -67.015 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: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -798.473167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.473167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.673167 (E_RNA) where: Base-Base interactions energy: -473.972 where: short stacking energy: -212.638 Base-Backbone interact. energy: -0.564 local terms energy: -232.136965 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -51.826 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -65.078 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: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -677.837832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.837832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.037832 (E_RNA) where: Base-Base interactions energy: -377.016 where: short stacking energy: -168.800 Base-Backbone interact. energy: -3.614 local terms energy: -214.407217 where: bonds (distance) C4'-P energy: -51.476 bonds (distance) P-C4' energy: -52.446 flat angles C4'-P-C4' energy: -48.301 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -37.925 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: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -639.458141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.458141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.458141 (E_RNA) where: Base-Base interactions energy: -358.927 where: short stacking energy: -173.840 Base-Backbone interact. energy: -0.525 local terms energy: -190.005989 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -50.355 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -25.648 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: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -595.110994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.110994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.510994 (E_RNA) where: Base-Base interactions energy: -307.877 where: short stacking energy: -137.881 Base-Backbone interact. energy: -0.425 local terms energy: -193.209682 where: bonds (distance) C4'-P energy: -47.822 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -42.270 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -32.649 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: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1047.668278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.668278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.068278 (E_RNA) where: Base-Base interactions energy: -649.077 where: short stacking energy: -291.544 Base-Backbone interact. energy: -0.098 local terms energy: -304.893514 where: bonds (distance) C4'-P energy: -50.784 bonds (distance) P-C4' energy: -51.010 flat angles C4'-P-C4' energy: -61.671 flat angles P-C4'-P energy: -51.022 tors. eta vs tors. theta energy: -90.406 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: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1051.295282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.295282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.695282 (E_RNA) where: Base-Base interactions energy: -642.689 where: short stacking energy: -282.359 Base-Backbone interact. energy: -1.136 local terms energy: -313.869531 where: bonds (distance) C4'-P energy: -60.535 bonds (distance) P-C4' energy: -55.497 flat angles C4'-P-C4' energy: -59.881 flat angles P-C4'-P energy: -46.884 tors. eta vs tors. theta energy: -91.072 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: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -988.222207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.222207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.422207 (E_RNA) where: Base-Base interactions energy: -623.400 where: short stacking energy: -269.572 Base-Backbone interact. energy: -1.230 local terms energy: -271.791946 where: bonds (distance) C4'-P energy: -50.758 bonds (distance) P-C4' energy: -52.980 flat angles C4'-P-C4' energy: -57.894 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -75.447 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: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -958.821934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.821934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.621934 (E_RNA) where: Base-Base interactions energy: -605.097 where: short stacking energy: -262.882 Base-Backbone interact. energy: -0.740 local terms energy: -264.784063 where: bonds (distance) C4'-P energy: -45.433 bonds (distance) P-C4' energy: -46.938 flat angles C4'-P-C4' energy: -60.098 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -76.295 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: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -866.197565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.197565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.397565 (E_RNA) where: Base-Base interactions energy: -512.388 where: short stacking energy: -227.922 Base-Backbone interact. energy: -0.463 local terms energy: -261.546527 where: bonds (distance) C4'-P energy: -36.908 bonds (distance) P-C4' energy: -48.851 flat angles C4'-P-C4' energy: -60.664 flat angles P-C4'-P energy: -43.794 tors. eta vs tors. theta energy: -71.329 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: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -888.772231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.772231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.172231 (E_RNA) where: Base-Base interactions energy: -539.374 where: short stacking energy: -230.730 Base-Backbone interact. energy: -1.691 local terms energy: -254.107595 where: bonds (distance) C4'-P energy: -51.883 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -50.255 flat angles P-C4'-P energy: -39.499 tors. eta vs tors. theta energy: -71.185 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: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -814.143056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.143056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.343056 (E_RNA) where: Base-Base interactions energy: -479.375 where: short stacking energy: -205.571 Base-Backbone interact. energy: 0.931 local terms energy: -243.899264 where: bonds (distance) C4'-P energy: -44.585 bonds (distance) P-C4' energy: -54.308 flat angles C4'-P-C4' energy: -58.999 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -60.574 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: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -674.011122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.011122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.211122 (E_RNA) where: Base-Base interactions energy: -401.395 where: short stacking energy: -167.788 Base-Backbone interact. energy: 1.032 local terms energy: -190.848253 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -49.353 flat angles C4'-P-C4' energy: -46.000 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -36.726 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: 176 Temperature: 1.300000 Total energy: -609.282102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.282102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.682102 (E_RNA) where: Base-Base interactions energy: -311.428 where: short stacking energy: -143.071 Base-Backbone interact. energy: -0.310 local terms energy: -203.944255 where: bonds (distance) C4'-P energy: -51.994 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -50.437 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -33.200 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: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -575.990564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.990564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.590564 (E_RNA) where: Base-Base interactions energy: -309.595 where: short stacking energy: -113.638 Base-Backbone interact. energy: 3.974 local terms energy: -183.970040 where: bonds (distance) C4'-P energy: -50.821 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -42.701 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -19.822 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: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1062.694825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.694825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.894825 (E_RNA) where: Base-Base interactions energy: -657.815 where: short stacking energy: -283.360 Base-Backbone interact. energy: -0.858 local terms energy: -312.221179 where: bonds (distance) C4'-P energy: -52.667 bonds (distance) P-C4' energy: -63.048 flat angles C4'-P-C4' energy: -62.335 flat angles P-C4'-P energy: -44.314 tors. eta vs tors. theta energy: -89.857 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: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1045.251037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.251037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.651037 (E_RNA) where: Base-Base interactions energy: -654.831 where: short stacking energy: -285.039 Base-Backbone interact. energy: -1.306 local terms energy: -295.513758 where: bonds (distance) C4'-P energy: -52.924 bonds (distance) P-C4' energy: -57.593 flat angles C4'-P-C4' energy: -55.324 flat angles P-C4'-P energy: -42.066 tors. eta vs tors. theta energy: -87.606 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: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1009.741600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.741600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.941600 (E_RNA) where: Base-Base interactions energy: -630.366 where: short stacking energy: -265.667 Base-Backbone interact. energy: -0.139 local terms energy: -287.436524 where: bonds (distance) C4'-P energy: -47.864 bonds (distance) P-C4' energy: -51.375 flat angles C4'-P-C4' energy: -61.787 flat angles P-C4'-P energy: -39.031 tors. eta vs tors. theta energy: -87.380 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: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -971.274350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.274350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.474350 (E_RNA) where: Base-Base interactions energy: -606.445 where: short stacking energy: -260.945 Base-Backbone interact. energy: -1.142 local terms energy: -271.887771 where: bonds (distance) C4'-P energy: -51.439 bonds (distance) P-C4' energy: -53.929 flat angles C4'-P-C4' energy: -60.043 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -73.834 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: 5, replica: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -880.382318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.382318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.782318 (E_RNA) where: Base-Base interactions energy: -518.217 where: short stacking energy: -225.742 Base-Backbone interact. energy: -0.709 local terms energy: -267.856388 where: bonds (distance) C4'-P energy: -49.532 bonds (distance) P-C4' energy: -47.959 flat angles C4'-P-C4' energy: -62.028 flat angles P-C4'-P energy: -39.243 tors. eta vs tors. theta energy: -69.095 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: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -891.123390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.123390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.323390 (E_RNA) where: Base-Base interactions energy: -546.409 where: short stacking energy: -226.447 Base-Backbone interact. energy: -0.146 local terms energy: -252.768874 where: bonds (distance) C4'-P energy: -50.151 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -54.727 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -68.167 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: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -801.708013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.708013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.108013 (E_RNA) where: Base-Base interactions energy: -491.023 where: short stacking energy: -211.256 Base-Backbone interact. energy: 4.613 local terms energy: -221.698081 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -50.951 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -57.077 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: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -717.331457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.331457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.931457 (E_RNA) where: Base-Base interactions energy: -414.982 where: short stacking energy: -181.843 Base-Backbone interact. energy: -0.259 local terms energy: -215.689878 where: bonds (distance) C4'-P energy: -48.734 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -41.824 flat angles P-C4'-P energy: -42.776 tors. eta vs tors. theta energy: -41.117 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: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -624.307144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.307144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.307144 (E_RNA) where: Base-Base interactions energy: -346.518 where: short stacking energy: -159.660 Base-Backbone interact. energy: 1.005 local terms energy: -188.793618 where: bonds (distance) C4'-P energy: -33.445 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -45.641 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -37.877 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: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -594.278794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.278794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.478794 (E_RNA) where: Base-Base interactions energy: -319.820 where: short stacking energy: -124.768 Base-Backbone interact. energy: -1.530 local terms energy: -181.129093 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -34.194 tors. eta vs tors. theta energy: -20.737 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: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1062.651007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.651007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.051007 (E_RNA) where: Base-Base interactions energy: -669.155 where: short stacking energy: -285.663 Base-Backbone interact. energy: -1.828 local terms energy: -298.067552 where: bonds (distance) C4'-P energy: -56.736 bonds (distance) P-C4' energy: -50.754 flat angles C4'-P-C4' energy: -60.329 flat angles P-C4'-P energy: -40.846 tors. eta vs tors. theta energy: -89.404 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: 2, replica: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1045.094820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.094820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.294820 (E_RNA) where: Base-Base interactions energy: -652.147 where: short stacking energy: -284.594 Base-Backbone interact. energy: -0.334 local terms energy: -300.813844 where: bonds (distance) C4'-P energy: -57.203 bonds (distance) P-C4' energy: -56.816 flat angles C4'-P-C4' energy: -58.001 flat angles P-C4'-P energy: -43.977 tors. eta vs tors. theta energy: -84.816 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: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -989.531442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.531442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.931442 (E_RNA) where: Base-Base interactions energy: -613.861 where: short stacking energy: -259.749 Base-Backbone interact. energy: -0.703 local terms energy: -281.367427 where: bonds (distance) C4'-P energy: -51.050 bonds (distance) P-C4' energy: -57.352 flat angles C4'-P-C4' energy: -60.080 flat angles P-C4'-P energy: -34.814 tors. eta vs tors. theta energy: -78.072 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: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -975.869780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.869780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.069780 (E_RNA) where: Base-Base interactions energy: -614.882 where: short stacking energy: -263.147 Base-Backbone interact. energy: -0.606 local terms energy: -268.581685 where: bonds (distance) C4'-P energy: -49.232 bonds (distance) P-C4' energy: -49.761 flat angles C4'-P-C4' energy: -54.968 flat angles P-C4'-P energy: -39.669 tors. eta vs tors. theta energy: -74.952 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: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -932.058249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.058249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.058249 (E_RNA) where: Base-Base interactions energy: -575.989 where: short stacking energy: -261.025 Base-Backbone interact. energy: 2.519 local terms energy: -268.588323 where: bonds (distance) C4'-P energy: -50.226 bonds (distance) P-C4' energy: -50.874 flat angles C4'-P-C4' energy: -53.695 flat angles P-C4'-P energy: -36.172 tors. eta vs tors. theta energy: -77.621 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: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -825.970072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.970072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.170072 (E_RNA) where: Base-Base interactions energy: -493.214 where: short stacking energy: -209.918 Base-Backbone interact. energy: -1.796 local terms energy: -239.160208 where: bonds (distance) C4'-P energy: -48.966 bonds (distance) P-C4' energy: -50.672 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -39.208 tors. eta vs tors. theta energy: -58.251 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: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -771.351084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.351084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.551084 (E_RNA) where: Base-Base interactions energy: -431.925 where: short stacking energy: -191.776 Base-Backbone interact. energy: -1.274 local terms energy: -246.351726 where: bonds (distance) C4'-P energy: -51.548 bonds (distance) P-C4' energy: -51.765 flat angles C4'-P-C4' energy: -54.927 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -60.324 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: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -675.292635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.292635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.892635 (E_RNA) where: Base-Base interactions energy: -391.588 where: short stacking energy: -151.643 Base-Backbone interact. energy: 5.660 local terms energy: -202.964317 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -46.486 flat angles C4'-P-C4' energy: -43.493 flat angles P-C4'-P energy: -33.157 tors. eta vs tors. theta energy: -33.241 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: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -655.862848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.862848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.062848 (E_RNA) where: Base-Base interactions energy: -362.822 where: short stacking energy: -167.650 Base-Backbone interact. energy: -1.215 local terms energy: -200.025451 where: bonds (distance) C4'-P energy: -32.216 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -48.653 flat angles P-C4'-P energy: -33.062 tors. eta vs tors. theta energy: -38.845 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: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -604.055877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.055877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.055877 (E_RNA) where: Base-Base interactions energy: -318.633 where: short stacking energy: -153.188 Base-Backbone interact. energy: -1.220 local terms energy: -194.202372 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -51.631 flat angles C4'-P-C4' energy: -53.802 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -27.041 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: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1061.861643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.861643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.061643 (E_RNA) where: Base-Base interactions energy: -671.462 where: short stacking energy: -297.126 Base-Backbone interact. energy: 1.629 local terms energy: -300.229210 where: bonds (distance) C4'-P energy: -50.110 bonds (distance) P-C4' energy: -52.854 flat angles C4'-P-C4' energy: -60.247 flat angles P-C4'-P energy: -48.436 tors. eta vs tors. theta energy: -88.582 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: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1028.453567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.453567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.653567 (E_RNA) where: Base-Base interactions energy: -644.532 where: short stacking energy: -279.651 Base-Backbone interact. energy: 0.276 local terms energy: -292.397408 where: bonds (distance) C4'-P energy: -52.235 bonds (distance) P-C4' energy: -47.772 flat angles C4'-P-C4' energy: -58.350 flat angles P-C4'-P energy: -49.696 tors. eta vs tors. theta energy: -84.345 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: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -982.345876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.345876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.745876 (E_RNA) where: Base-Base interactions energy: -619.040 where: short stacking energy: -250.402 Base-Backbone interact. energy: -0.906 local terms energy: -268.800438 where: bonds (distance) C4'-P energy: -49.444 bonds (distance) P-C4' energy: -48.894 flat angles C4'-P-C4' energy: -59.593 flat angles P-C4'-P energy: -40.796 tors. eta vs tors. theta energy: -70.072 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: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -920.517319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.517319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.717319 (E_RNA) where: Base-Base interactions energy: -556.930 where: short stacking energy: -261.359 Base-Backbone interact. energy: 0.042 local terms energy: -271.829528 where: bonds (distance) C4'-P energy: -52.171 bonds (distance) P-C4' energy: -48.829 flat angles C4'-P-C4' energy: -56.739 flat angles P-C4'-P energy: -40.268 tors. eta vs tors. theta energy: -73.822 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: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -972.285518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.285518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.685518 (E_RNA) where: Base-Base interactions energy: -594.759 where: short stacking energy: -260.817 Base-Backbone interact. energy: -0.603 local terms energy: -283.323739 where: bonds (distance) C4'-P energy: -55.612 bonds (distance) P-C4' energy: -53.633 flat angles C4'-P-C4' energy: -61.439 flat angles P-C4'-P energy: -33.651 tors. eta vs tors. theta energy: -78.989 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: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -884.314751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.314751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.714751 (E_RNA) where: Base-Base interactions energy: -538.970 where: short stacking energy: -241.512 Base-Backbone interact. energy: -1.135 local terms energy: -250.609777 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -54.830 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -37.688 tors. eta vs tors. theta energy: -67.340 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: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -754.277763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.277763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.477763 (E_RNA) where: Base-Base interactions energy: -441.532 where: short stacking energy: -182.379 Base-Backbone interact. energy: 0.184 local terms energy: -221.130042 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -58.622 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -47.445 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: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -700.020426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.020426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.220426 (E_RNA) where: Base-Base interactions energy: -411.831 where: short stacking energy: -157.226 Base-Backbone interact. energy: -1.532 local terms energy: -194.856577 where: bonds (distance) C4'-P energy: -34.935 bonds (distance) P-C4' energy: -52.852 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -32.591 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: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -626.668204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.668204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.068204 (E_RNA) where: Base-Base interactions energy: -349.182 where: short stacking energy: -142.538 Base-Backbone interact. energy: -0.759 local terms energy: -183.127618 where: bonds (distance) C4'-P energy: -44.474 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -48.917 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -28.652 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: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -553.817109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.817109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.217109 (E_RNA) where: Base-Base interactions energy: -305.919 where: short stacking energy: -134.604 Base-Backbone interact. energy: -0.992 local terms energy: -153.306703 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -38.780 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -23.909 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: 180 Temperature: 0.900000 Total energy: -1060.429701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.429701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.829701 (E_RNA) where: Base-Base interactions energy: -664.194 where: short stacking energy: -278.750 Base-Backbone interact. energy: -0.270 local terms energy: -302.365539 where: bonds (distance) C4'-P energy: -53.644 bonds (distance) P-C4' energy: -57.928 flat angles C4'-P-C4' energy: -62.270 flat angles P-C4'-P energy: -40.866 tors. eta vs tors. theta energy: -87.658 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: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1027.601601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.601601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.601601 (E_RNA) where: Base-Base interactions energy: -648.947 where: short stacking energy: -294.145 Base-Backbone interact. energy: -0.239 local terms energy: -288.415291 where: bonds (distance) C4'-P energy: -50.242 bonds (distance) P-C4' energy: -49.392 flat angles C4'-P-C4' energy: -63.581 flat angles P-C4'-P energy: -39.303 tors. eta vs tors. theta energy: -85.898 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: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1000.130231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.130231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.530231 (E_RNA) where: Base-Base interactions energy: -633.970 where: short stacking energy: -259.785 Base-Backbone interact. energy: -1.482 local terms energy: -271.078592 where: bonds (distance) C4'-P energy: -49.558 bonds (distance) P-C4' energy: -52.630 flat angles C4'-P-C4' energy: -59.075 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -73.437 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: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -912.832322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.832322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.032322 (E_RNA) where: Base-Base interactions energy: -545.073 where: short stacking energy: -243.005 Base-Backbone interact. energy: -0.218 local terms energy: -275.741272 where: bonds (distance) C4'-P energy: -55.002 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -62.826 flat angles P-C4'-P energy: -39.773 tors. eta vs tors. theta energy: -69.968 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: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -958.120082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.120082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.520082 (E_RNA) where: Base-Base interactions energy: -581.648 where: short stacking energy: -262.578 Base-Backbone interact. energy: 0.951 local terms energy: -283.822931 where: bonds (distance) C4'-P energy: -51.533 bonds (distance) P-C4' energy: -51.335 flat angles C4'-P-C4' energy: -60.936 flat angles P-C4'-P energy: -36.798 tors. eta vs tors. theta energy: -83.220 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: 6, replica: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -873.390731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.390731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.790731 (E_RNA) where: Base-Base interactions energy: -537.009 where: short stacking energy: -228.868 Base-Backbone interact. energy: -0.854 local terms energy: -241.927625 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -56.279 flat angles P-C4'-P energy: -34.968 tors. eta vs tors. theta energy: -63.792 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: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -760.713334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.713334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.113334 (E_RNA) where: Base-Base interactions energy: -434.899 where: short stacking energy: -198.381 Base-Backbone interact. energy: -0.647 local terms energy: -231.567506 where: bonds (distance) C4'-P energy: -33.866 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -52.296 flat angles P-C4'-P energy: -35.142 tors. eta vs tors. theta energy: -61.875 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: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -704.144668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.144668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.344668 (E_RNA) where: Base-Base interactions energy: -435.033 where: short stacking energy: -168.567 Base-Backbone interact. energy: -2.011 local terms energy: -175.300709 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -33.868 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: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -665.996352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.996352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.196352 (E_RNA) where: Base-Base interactions energy: -352.348 where: short stacking energy: -152.552 Base-Backbone interact. energy: -0.222 local terms energy: -221.626943 where: bonds (distance) C4'-P energy: -49.063 bonds (distance) P-C4' energy: -51.170 flat angles C4'-P-C4' energy: -55.055 flat angles P-C4'-P energy: -36.922 tors. eta vs tors. theta energy: -29.417 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: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -557.878523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.878523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.278523 (E_RNA) where: Base-Base interactions energy: -290.533 where: short stacking energy: -134.235 Base-Backbone interact. energy: -1.170 local terms energy: -172.575354 where: bonds (distance) C4'-P energy: -42.304 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -33.027 tors. eta vs tors. theta energy: -17.451 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: 181 Temperature: 0.900000 Total energy: -1065.293085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.293085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.693085 (E_RNA) where: Base-Base interactions energy: -647.995 where: short stacking energy: -287.339 Base-Backbone interact. energy: -1.032 local terms energy: -322.666479 where: bonds (distance) C4'-P energy: -61.010 bonds (distance) P-C4' energy: -58.087 flat angles C4'-P-C4' energy: -60.504 flat angles P-C4'-P energy: -48.726 tors. eta vs tors. theta energy: -94.339 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: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1026.716887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.716887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.116887 (E_RNA) where: Base-Base interactions energy: -649.054 where: short stacking energy: -280.015 Base-Backbone interact. energy: -1.169 local terms energy: -282.893745 where: bonds (distance) C4'-P energy: -53.733 bonds (distance) P-C4' energy: -55.396 flat angles C4'-P-C4' energy: -60.930 flat angles P-C4'-P energy: -41.587 tors. eta vs tors. theta energy: -71.249 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: 3, replica: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1006.016010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.016010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.416010 (E_RNA) where: Base-Base interactions energy: -615.472 where: short stacking energy: -260.882 Base-Backbone interact. energy: 0.583 local terms energy: -297.527587 where: bonds (distance) C4'-P energy: -55.659 bonds (distance) P-C4' energy: -60.275 flat angles C4'-P-C4' energy: -55.477 flat angles P-C4'-P energy: -40.371 tors. eta vs tors. theta energy: -85.745 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: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -980.365013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.365013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.365013 (E_RNA) where: Base-Base interactions energy: -612.829 where: short stacking energy: -270.917 Base-Backbone interact. energy: -0.240 local terms energy: -277.295576 where: bonds (distance) C4'-P energy: -48.555 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -58.460 flat angles P-C4'-P energy: -37.944 tors. eta vs tors. theta energy: -83.449 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: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -897.121537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.121537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.321537 (E_RNA) where: Base-Base interactions energy: -524.920 where: short stacking energy: -245.383 Base-Backbone interact. energy: -2.228 local terms energy: -278.173430 where: bonds (distance) C4'-P energy: -59.109 bonds (distance) P-C4' energy: -39.230 flat angles C4'-P-C4' energy: -59.767 flat angles P-C4'-P energy: -44.521 tors. eta vs tors. theta energy: -75.547 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: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -879.537172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.537172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.737172 (E_RNA) where: Base-Base interactions energy: -563.547 where: short stacking energy: -230.018 Base-Backbone interact. energy: 1.379 local terms energy: -225.569118 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -52.301 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -60.544 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: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -757.892054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.892054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.292054 (E_RNA) where: Base-Base interactions energy: -433.496 where: short stacking energy: -187.368 Base-Backbone interact. energy: -0.491 local terms energy: -230.305131 where: bonds (distance) C4'-P energy: -48.595 bonds (distance) P-C4' energy: -49.929 flat angles C4'-P-C4' energy: -55.099 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -47.691 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: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -727.804290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.804290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.204290 (E_RNA) where: Base-Base interactions energy: -442.950 where: short stacking energy: -188.328 Base-Backbone interact. energy: 3.042 local terms energy: -194.296708 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -38.756 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -44.735 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: 181 Temperature: 1.300000 Total energy: -649.761102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.761102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.761102 (E_RNA) where: Base-Base interactions energy: -351.964 where: short stacking energy: -177.694 Base-Backbone interact. energy: -0.941 local terms energy: -206.856088 where: bonds (distance) C4'-P energy: -41.622 bonds (distance) P-C4' energy: -52.959 flat angles C4'-P-C4' energy: -48.380 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -47.647 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: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -565.813441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.813441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.013441 (E_RNA) where: Base-Base interactions energy: -280.602 where: short stacking energy: -124.475 Base-Backbone interact. energy: 0.449 local terms energy: -193.860125 where: bonds (distance) C4'-P energy: -45.808 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -40.063 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -28.663 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: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1058.139288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.139288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.539288 (E_RNA) where: Base-Base interactions energy: -668.506 where: short stacking energy: -294.644 Base-Backbone interact. energy: 0.664 local terms energy: -296.696759 where: bonds (distance) C4'-P energy: -47.963 bonds (distance) P-C4' energy: -51.339 flat angles C4'-P-C4' energy: -60.522 flat angles P-C4'-P energy: -45.656 tors. eta vs tors. theta energy: -91.217 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: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1037.648832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.648832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.048832 (E_RNA) where: Base-Base interactions energy: -665.733 where: short stacking energy: -280.582 Base-Backbone interact. energy: -0.521 local terms energy: -277.794805 where: bonds (distance) C4'-P energy: -54.119 bonds (distance) P-C4' energy: -53.768 flat angles C4'-P-C4' energy: -62.224 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -75.591 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: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1032.374701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.374701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.774701 (E_RNA) where: Base-Base interactions energy: -624.269 where: short stacking energy: -286.210 Base-Backbone interact. energy: -1.094 local terms energy: -313.411006 where: bonds (distance) C4'-P energy: -54.176 bonds (distance) P-C4' energy: -51.246 flat angles C4'-P-C4' energy: -63.455 flat angles P-C4'-P energy: -47.439 tors. eta vs tors. theta energy: -97.095 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: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1003.383756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.383756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.783756 (E_RNA) where: Base-Base interactions energy: -623.451 where: short stacking energy: -274.708 Base-Backbone interact. energy: -0.140 local terms energy: -286.192453 where: bonds (distance) C4'-P energy: -52.670 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -65.398 flat angles P-C4'-P energy: -37.860 tors. eta vs tors. theta energy: -86.566 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: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -953.604815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.604815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.004815 (E_RNA) where: Base-Base interactions energy: -587.823 where: short stacking energy: -252.177 Base-Backbone interact. energy: -0.460 local terms energy: -271.721681 where: bonds (distance) C4'-P energy: -50.594 bonds (distance) P-C4' energy: -49.660 flat angles C4'-P-C4' energy: -57.828 flat angles P-C4'-P energy: -35.338 tors. eta vs tors. theta energy: -78.301 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: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -890.721203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.721203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.121203 (E_RNA) where: Base-Base interactions energy: -544.541 where: short stacking energy: -236.680 Base-Backbone interact. energy: -0.279 local terms energy: -252.301307 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -53.523 flat angles C4'-P-C4' energy: -47.111 flat angles P-C4'-P energy: -36.286 tors. eta vs tors. theta energy: -73.818 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: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -817.034086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.034086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.234086 (E_RNA) where: Base-Base interactions energy: -498.322 where: short stacking energy: -221.103 Base-Backbone interact. energy: -0.042 local terms energy: -226.870110 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -51.728 flat angles C4'-P-C4' energy: -49.446 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -63.892 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: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -672.973800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.973800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.573800 (E_RNA) where: Base-Base interactions energy: -401.934 where: short stacking energy: -150.659 Base-Backbone interact. energy: -0.933 local terms energy: -183.707041 where: bonds (distance) C4'-P energy: -33.652 bonds (distance) P-C4' energy: -49.813 flat angles C4'-P-C4' energy: -37.505 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -32.351 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: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -604.865562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.865562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.065562 (E_RNA) where: Base-Base interactions energy: -313.818 where: short stacking energy: -135.562 Base-Backbone interact. energy: -1.976 local terms energy: -197.271248 where: bonds (distance) C4'-P energy: -44.812 bonds (distance) P-C4' energy: -51.204 flat angles C4'-P-C4' energy: -43.076 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -31.137 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: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -595.537777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.537777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.537777 (E_RNA) where: Base-Base interactions energy: -316.851 where: short stacking energy: -146.258 Base-Backbone interact. energy: -1.191 local terms energy: -187.495393 where: bonds (distance) C4'-P energy: -36.280 bonds (distance) P-C4' energy: -52.526 flat angles C4'-P-C4' energy: -44.925 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -33.557 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: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1062.020156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.020156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.420156 (E_RNA) where: Base-Base interactions energy: -666.799 where: short stacking energy: -299.673 Base-Backbone interact. energy: -0.073 local terms energy: -301.548021 where: bonds (distance) C4'-P energy: -57.535 bonds (distance) P-C4' energy: -49.276 flat angles C4'-P-C4' energy: -59.938 flat angles P-C4'-P energy: -45.769 tors. eta vs tors. theta energy: -89.030 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: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1022.778271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.778271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.978271 (E_RNA) where: Base-Base interactions energy: -661.721 where: short stacking energy: -282.980 Base-Backbone interact. energy: -1.461 local terms energy: -267.796345 where: bonds (distance) C4'-P energy: -44.169 bonds (distance) P-C4' energy: -48.104 flat angles C4'-P-C4' energy: -56.732 flat angles P-C4'-P energy: -41.306 tors. eta vs tors. theta energy: -77.485 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: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1037.832724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.832724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.032724 (E_RNA) where: Base-Base interactions energy: -644.669 where: short stacking energy: -291.128 Base-Backbone interact. energy: -0.443 local terms energy: -300.920377 where: bonds (distance) C4'-P energy: -56.046 bonds (distance) P-C4' energy: -53.660 flat angles C4'-P-C4' energy: -65.233 flat angles P-C4'-P energy: -34.486 tors. eta vs tors. theta energy: -91.495 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: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -970.669699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.669699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.869699 (E_RNA) where: Base-Base interactions energy: -597.535 where: short stacking energy: -253.840 Base-Backbone interact. energy: -0.915 local terms energy: -280.418836 where: bonds (distance) C4'-P energy: -56.119 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -56.397 flat angles P-C4'-P energy: -44.285 tors. eta vs tors. theta energy: -84.317 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: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -939.500077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.500077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.500077 (E_RNA) where: Base-Base interactions energy: -577.540 where: short stacking energy: -237.877 Base-Backbone interact. energy: -0.706 local terms energy: -271.253484 where: bonds (distance) C4'-P energy: -50.241 bonds (distance) P-C4' energy: -56.247 flat angles C4'-P-C4' energy: -59.183 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -73.052 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: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -906.170437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.170437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.570437 (E_RNA) where: Base-Base interactions energy: -538.550 where: short stacking energy: -234.323 Base-Backbone interact. energy: -1.605 local terms energy: -272.415138 where: bonds (distance) C4'-P energy: -49.337 bonds (distance) P-C4' energy: -50.595 flat angles C4'-P-C4' energy: -67.060 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -73.392 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: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -833.845105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.845105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.245105 (E_RNA) where: Base-Base interactions energy: -468.601 where: short stacking energy: -209.479 Base-Backbone interact. energy: -1.322 local terms energy: -270.321558 where: bonds (distance) C4'-P energy: -58.127 bonds (distance) P-C4' energy: -58.375 flat angles C4'-P-C4' energy: -57.622 flat angles P-C4'-P energy: -36.967 tors. eta vs tors. theta energy: -59.231 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: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -665.834057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.834057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.034057 (E_RNA) where: Base-Base interactions energy: -391.941 where: short stacking energy: -166.555 Base-Backbone interact. energy: -0.769 local terms energy: -190.324548 where: bonds (distance) C4'-P energy: -49.194 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -53.582 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -33.773 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: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -619.994651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.994651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.994651 (E_RNA) where: Base-Base interactions energy: -319.715 where: short stacking energy: -151.863 Base-Backbone interact. energy: -0.865 local terms energy: -209.414172 where: bonds (distance) C4'-P energy: -44.132 bonds (distance) P-C4' energy: -50.033 flat angles C4'-P-C4' energy: -48.444 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -33.724 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: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -586.676017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.676017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.876017 (E_RNA) where: Base-Base interactions energy: -325.339 where: short stacking energy: -167.772 Base-Backbone interact. energy: 0.152 local terms energy: -169.689335 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -49.750 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -24.981 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: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1067.532445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.532445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.932445 (E_RNA) where: Base-Base interactions energy: -678.329 where: short stacking energy: -289.990 Base-Backbone interact. energy: -0.162 local terms energy: -295.441162 where: bonds (distance) C4'-P energy: -53.785 bonds (distance) P-C4' energy: -50.327 flat angles C4'-P-C4' energy: -62.744 flat angles P-C4'-P energy: -42.495 tors. eta vs tors. theta energy: -86.090 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: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1030.673282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.673282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.873282 (E_RNA) where: Base-Base interactions energy: -655.636 where: short stacking energy: -285.074 Base-Backbone interact. energy: -0.558 local terms energy: -282.679546 where: bonds (distance) C4'-P energy: -44.213 bonds (distance) P-C4' energy: -51.812 flat angles C4'-P-C4' energy: -64.672 flat angles P-C4'-P energy: -39.460 tors. eta vs tors. theta energy: -82.523 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: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1034.152606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.152606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.352606 (E_RNA) where: Base-Base interactions energy: -640.674 where: short stacking energy: -292.610 Base-Backbone interact. energy: 0.499 local terms energy: -302.178262 where: bonds (distance) C4'-P energy: -56.235 bonds (distance) P-C4' energy: -48.838 flat angles C4'-P-C4' energy: -58.415 flat angles P-C4'-P energy: -43.369 tors. eta vs tors. theta energy: -95.321 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: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -939.331728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.331728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.731728 (E_RNA) where: Base-Base interactions energy: -570.812 where: short stacking energy: -242.080 Base-Backbone interact. energy: -0.872 local terms energy: -274.047689 where: bonds (distance) C4'-P energy: -52.278 bonds (distance) P-C4' energy: -53.121 flat angles C4'-P-C4' energy: -59.965 flat angles P-C4'-P energy: -32.550 tors. eta vs tors. theta energy: -76.134 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: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -927.114099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.114099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.514099 (E_RNA) where: Base-Base interactions energy: -566.843 where: short stacking energy: -250.777 Base-Backbone interact. energy: -0.409 local terms energy: -266.261973 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -45.710 flat angles C4'-P-C4' energy: -58.161 flat angles P-C4'-P energy: -39.655 tors. eta vs tors. theta energy: -78.243 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: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -820.325795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.325795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.525795 (E_RNA) where: Base-Base interactions energy: -487.184 where: short stacking energy: -226.410 Base-Backbone interact. energy: -2.555 local terms energy: -238.787011 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -50.338 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -68.240 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: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -797.949261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.949261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.749261 (E_RNA) where: Base-Base interactions energy: -461.017 where: short stacking energy: -194.199 Base-Backbone interact. energy: 1.183 local terms energy: -249.914531 where: bonds (distance) C4'-P energy: -50.197 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -54.634 flat angles P-C4'-P energy: -39.708 tors. eta vs tors. theta energy: -58.918 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: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -704.158718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.158718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.158718 (E_RNA) where: Base-Base interactions energy: -411.991 where: short stacking energy: -165.286 Base-Backbone interact. energy: -1.865 local terms energy: -200.302102 where: bonds (distance) C4'-P energy: -36.830 bonds (distance) P-C4' energy: -48.535 flat angles C4'-P-C4' energy: -48.529 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -38.470 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: 184 Temperature: 1.300000 Total energy: -624.778202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.778202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.178202 (E_RNA) where: Base-Base interactions energy: -328.804 where: short stacking energy: -134.165 Base-Backbone interact. energy: 0.382 local terms energy: -202.756046 where: bonds (distance) C4'-P energy: -44.495 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -61.665 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -24.484 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: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -601.713555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.713555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.913555 (E_RNA) where: Base-Base interactions energy: -312.342 where: short stacking energy: -142.302 Base-Backbone interact. energy: -1.276 local terms energy: -196.294841 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -45.466 flat angles C4'-P-C4' energy: -47.036 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -33.816 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: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1078.583518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.583518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.783518 (E_RNA) where: Base-Base interactions energy: -674.766 where: short stacking energy: -309.905 Base-Backbone interact. energy: -0.480 local terms energy: -311.538028 where: bonds (distance) C4'-P energy: -57.681 bonds (distance) P-C4' energy: -55.898 flat angles C4'-P-C4' energy: -62.432 flat angles P-C4'-P energy: -43.953 tors. eta vs tors. theta energy: -91.574 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: 2, replica: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1042.274418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.274418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.274418 (E_RNA) where: Base-Base interactions energy: -632.942 where: short stacking energy: -298.818 Base-Backbone interact. energy: -0.320 local terms energy: -319.012057 where: bonds (distance) C4'-P energy: -50.554 bonds (distance) P-C4' energy: -62.807 flat angles C4'-P-C4' energy: -63.453 flat angles P-C4'-P energy: -45.207 tors. eta vs tors. theta energy: -96.991 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: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1019.596551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.596551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.996551 (E_RNA) where: Base-Base interactions energy: -634.362 where: short stacking energy: -267.533 Base-Backbone interact. energy: 0.369 local terms energy: -292.003378 where: bonds (distance) C4'-P energy: -50.465 bonds (distance) P-C4' energy: -61.534 flat angles C4'-P-C4' energy: -65.258 flat angles P-C4'-P energy: -35.398 tors. eta vs tors. theta energy: -79.348 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: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -972.824094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.824094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.024094 (E_RNA) where: Base-Base interactions energy: -598.181 where: short stacking energy: -266.701 Base-Backbone interact. energy: -0.176 local terms energy: -282.666974 where: bonds (distance) C4'-P energy: -55.965 bonds (distance) P-C4' energy: -51.718 flat angles C4'-P-C4' energy: -56.887 flat angles P-C4'-P energy: -36.780 tors. eta vs tors. theta energy: -81.317 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: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -878.368438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.368438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.568438 (E_RNA) where: Base-Base interactions energy: -529.212 where: short stacking energy: -219.203 Base-Backbone interact. energy: -0.199 local terms energy: -257.157542 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -50.280 flat angles C4'-P-C4' energy: -51.862 flat angles P-C4'-P energy: -42.835 tors. eta vs tors. theta energy: -66.194 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: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -848.360630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.360630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.360630 (E_RNA) where: Base-Base interactions energy: -522.082 where: short stacking energy: -212.513 Base-Backbone interact. energy: -0.314 local terms energy: -235.964156 where: bonds (distance) C4'-P energy: -49.032 bonds (distance) P-C4' energy: -51.457 flat angles C4'-P-C4' energy: -56.886 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -58.034 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: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -767.876193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.876193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.076193 (E_RNA) where: Base-Base interactions energy: -464.189 where: short stacking energy: -190.052 Base-Backbone interact. energy: -1.554 local terms energy: -210.333265 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -35.771 flat angles C4'-P-C4' energy: -50.081 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -49.969 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: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -709.121821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.121821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.921821 (E_RNA) where: Base-Base interactions energy: -413.200 where: short stacking energy: -176.100 Base-Backbone interact. energy: -1.067 local terms energy: -206.655045 where: bonds (distance) C4'-P energy: -41.788 bonds (distance) P-C4' energy: -47.709 flat angles C4'-P-C4' energy: -48.062 flat angles P-C4'-P energy: -35.421 tors. eta vs tors. theta energy: -33.676 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: 185 Temperature: 1.300000 Total energy: -606.223714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.223714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.623714 (E_RNA) where: Base-Base interactions energy: -307.889 where: short stacking energy: -129.062 Base-Backbone interact. energy: 0.823 local terms energy: -205.557309 where: bonds (distance) C4'-P energy: -50.113 bonds (distance) P-C4' energy: -50.363 flat angles C4'-P-C4' energy: -44.175 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -26.900 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: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -569.422755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.422755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.622755 (E_RNA) where: Base-Base interactions energy: -292.001 where: short stacking energy: -138.672 Base-Backbone interact. energy: -0.243 local terms energy: -185.378501 where: bonds (distance) C4'-P energy: -32.861 bonds (distance) P-C4' energy: -60.903 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -27.526 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: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1057.312623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.312623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.512623 (E_RNA) where: Base-Base interactions energy: -652.330 where: short stacking energy: -310.274 Base-Backbone interact. energy: -1.214 local terms energy: -311.968136 where: bonds (distance) C4'-P energy: -51.292 bonds (distance) P-C4' energy: -49.228 flat angles C4'-P-C4' energy: -65.072 flat angles P-C4'-P energy: -45.919 tors. eta vs tors. theta energy: -100.457 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: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1056.204271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.204271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.404271 (E_RNA) where: Base-Base interactions energy: -670.692 where: short stacking energy: -293.760 Base-Backbone interact. energy: -0.252 local terms energy: -293.461112 where: bonds (distance) C4'-P energy: -50.107 bonds (distance) P-C4' energy: -49.582 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -37.497 tors. eta vs tors. theta energy: -91.663 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: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -970.289500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.289500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.289500 (E_RNA) where: Base-Base interactions energy: -598.762 where: short stacking energy: -270.309 Base-Backbone interact. energy: -0.925 local terms energy: -280.603100 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -60.068 flat angles C4'-P-C4' energy: -61.885 flat angles P-C4'-P energy: -36.495 tors. eta vs tors. theta energy: -75.789 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: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -981.496709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.496709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.896709 (E_RNA) where: Base-Base interactions energy: -619.615 where: short stacking energy: -273.142 Base-Backbone interact. energy: 0.261 local terms energy: -268.542655 where: bonds (distance) C4'-P energy: -39.561 bonds (distance) P-C4' energy: -46.761 flat angles C4'-P-C4' energy: -61.795 flat angles P-C4'-P energy: -41.868 tors. eta vs tors. theta energy: -78.558 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: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -885.732182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.732182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.132182 (E_RNA) where: Base-Base interactions energy: -562.883 where: short stacking energy: -232.355 Base-Backbone interact. energy: -0.917 local terms energy: -228.332780 where: bonds (distance) C4'-P energy: -53.304 bonds (distance) P-C4' energy: -45.289 flat angles C4'-P-C4' energy: -47.784 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -64.017 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: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -841.330065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.330065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.730065 (E_RNA) where: Base-Base interactions energy: -506.197 where: short stacking energy: -223.844 Base-Backbone interact. energy: 0.438 local terms energy: -241.970293 where: bonds (distance) C4'-P energy: -48.200 bonds (distance) P-C4' energy: -49.635 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -66.283 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: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -782.268622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.268622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.468622 (E_RNA) where: Base-Base interactions energy: -452.401 where: short stacking energy: -197.567 Base-Backbone interact. energy: -0.044 local terms energy: -238.024048 where: bonds (distance) C4'-P energy: -63.435 bonds (distance) P-C4' energy: -47.385 flat angles C4'-P-C4' energy: -47.740 flat angles P-C4'-P energy: -34.911 tors. eta vs tors. theta energy: -44.552 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: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -714.395735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.395735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.195735 (E_RNA) where: Base-Base interactions energy: -406.243 where: short stacking energy: -177.023 Base-Backbone interact. energy: 1.623 local terms energy: -221.575601 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -50.765 flat angles C4'-P-C4' energy: -55.814 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -45.388 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: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -567.002213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.002213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.002213 (E_RNA) where: Base-Base interactions energy: -327.938 where: short stacking energy: -132.044 Base-Backbone interact. energy: 1.971 local terms energy: -151.035260 where: bonds (distance) C4'-P energy: -43.190 bonds (distance) P-C4' energy: -36.367 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -26.461 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: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -590.703990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.703990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.903990 (E_RNA) where: Base-Base interactions energy: -302.012 where: short stacking energy: -114.127 Base-Backbone interact. energy: -0.109 local terms energy: -196.783333 where: bonds (distance) C4'-P energy: -50.669 bonds (distance) P-C4' energy: -48.276 flat angles C4'-P-C4' energy: -54.622 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -11.091 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: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1064.676357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.676357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.076357 (E_RNA) where: Base-Base interactions energy: -658.996 where: short stacking energy: -302.633 Base-Backbone interact. energy: -0.666 local terms energy: -311.414867 where: bonds (distance) C4'-P energy: -52.400 bonds (distance) P-C4' energy: -52.963 flat angles C4'-P-C4' energy: -65.013 flat angles P-C4'-P energy: -46.313 tors. eta vs tors. theta energy: -94.726 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: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1055.258917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.258917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.658917 (E_RNA) where: Base-Base interactions energy: -661.542 where: short stacking energy: -288.629 Base-Backbone interact. energy: -0.455 local terms energy: -299.661943 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -58.895 flat angles C4'-P-C4' energy: -60.745 flat angles P-C4'-P energy: -41.970 tors. eta vs tors. theta energy: -90.577 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: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -969.675200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.675200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.075200 (E_RNA) where: Base-Base interactions energy: -595.349 where: short stacking energy: -266.351 Base-Backbone interact. energy: -0.055 local terms energy: -280.671154 where: bonds (distance) C4'-P energy: -53.442 bonds (distance) P-C4' energy: -50.385 flat angles C4'-P-C4' energy: -59.343 flat angles P-C4'-P energy: -38.081 tors. eta vs tors. theta energy: -79.420 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: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -966.842327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.842327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.842327 (E_RNA) where: Base-Base interactions energy: -597.929 where: short stacking energy: -265.882 Base-Backbone interact. energy: 3.047 local terms energy: -281.960779 where: bonds (distance) C4'-P energy: -54.630 bonds (distance) P-C4' energy: -57.754 flat angles C4'-P-C4' energy: -52.029 flat angles P-C4'-P energy: -38.197 tors. eta vs tors. theta energy: -79.351 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: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -897.905313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.905313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.105313 (E_RNA) where: Base-Base interactions energy: -548.104 where: short stacking energy: -226.319 Base-Backbone interact. energy: -0.545 local terms energy: -257.456795 where: bonds (distance) C4'-P energy: -40.072 bonds (distance) P-C4' energy: -61.744 flat angles C4'-P-C4' energy: -51.971 flat angles P-C4'-P energy: -35.783 tors. eta vs tors. theta energy: -67.885 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: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -834.900250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.900250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.900250 (E_RNA) where: Base-Base interactions energy: -501.093 where: short stacking energy: -221.226 Base-Backbone interact. energy: -1.855 local terms energy: -241.952183 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -53.331 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -62.266 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: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -753.263834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.263834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.663834 (E_RNA) where: Base-Base interactions energy: -444.545 where: short stacking energy: -190.794 Base-Backbone interact. energy: 0.711 local terms energy: -215.830030 where: bonds (distance) C4'-P energy: -37.646 bonds (distance) P-C4' energy: -47.319 flat angles C4'-P-C4' energy: -52.827 flat angles P-C4'-P energy: -35.405 tors. eta vs tors. theta energy: -42.633 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: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -717.795957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.795957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.995957 (E_RNA) where: Base-Base interactions energy: -443.335 where: short stacking energy: -164.646 Base-Backbone interact. energy: 2.313 local terms energy: -184.974286 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -38.988 flat angles C4'-P-C4' energy: -44.750 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -27.441 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: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -586.226829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.226829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.226829 (E_RNA) where: Base-Base interactions energy: -297.500 where: short stacking energy: -145.229 Base-Backbone interact. energy: 2.152 local terms energy: -200.879089 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -50.794 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -32.423 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: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -581.712840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.712840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.712840 (E_RNA) where: Base-Base interactions energy: -300.422 where: short stacking energy: -144.784 Base-Backbone interact. energy: -0.810 local terms energy: -190.481622 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -45.873 flat angles C4'-P-C4' energy: -47.369 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -38.617 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: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1071.591077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.591077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.591077 (E_RNA) where: Base-Base interactions energy: -680.970 where: short stacking energy: -304.129 Base-Backbone interact. energy: -0.554 local terms energy: -300.067018 where: bonds (distance) C4'-P energy: -48.311 bonds (distance) P-C4' energy: -58.268 flat angles C4'-P-C4' energy: -67.524 flat angles P-C4'-P energy: -34.933 tors. eta vs tors. theta energy: -91.031 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: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1037.786040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.786040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.786040 (E_RNA) where: Base-Base interactions energy: -641.567 where: short stacking energy: -293.152 Base-Backbone interact. energy: -0.580 local terms energy: -305.638820 where: bonds (distance) C4'-P energy: -55.031 bonds (distance) P-C4' energy: -55.791 flat angles C4'-P-C4' energy: -62.281 flat angles P-C4'-P energy: -40.205 tors. eta vs tors. theta energy: -92.331 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: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -971.057283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.057283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.257283 (E_RNA) where: Base-Base interactions energy: -588.380 where: short stacking energy: -249.914 Base-Backbone interact. energy: -1.489 local terms energy: -289.388537 where: bonds (distance) C4'-P energy: -54.804 bonds (distance) P-C4' energy: -55.656 flat angles C4'-P-C4' energy: -62.589 flat angles P-C4'-P energy: -41.962 tors. eta vs tors. theta energy: -74.377 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: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -938.990748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.990748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.990748 (E_RNA) where: Base-Base interactions energy: -590.278 where: short stacking energy: -239.571 Base-Backbone interact. energy: -0.834 local terms energy: -257.879625 where: bonds (distance) C4'-P energy: -46.922 bonds (distance) P-C4' energy: -55.023 flat angles C4'-P-C4' energy: -48.031 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -65.910 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: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -922.401759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.401759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.801759 (E_RNA) where: Base-Base interactions energy: -570.904 where: short stacking energy: -240.804 Base-Backbone interact. energy: -0.495 local terms energy: -257.402692 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -47.894 flat angles C4'-P-C4' energy: -61.538 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -72.775 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: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -824.571968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.571968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.971968 (E_RNA) where: Base-Base interactions energy: -490.704 where: short stacking energy: -204.460 Base-Backbone interact. energy: -1.633 local terms energy: -238.634941 where: bonds (distance) C4'-P energy: -53.989 bonds (distance) P-C4' energy: -52.687 flat angles C4'-P-C4' energy: -44.910 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -59.458 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: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -735.261089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.261089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.661089 (E_RNA) where: Base-Base interactions energy: -437.975 where: short stacking energy: -180.645 Base-Backbone interact. energy: -1.344 local terms energy: -202.341708 where: bonds (distance) C4'-P energy: -36.853 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -48.409 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -42.732 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: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -708.130400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.130400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.530400 (E_RNA) where: Base-Base interactions energy: -397.973 where: short stacking energy: -159.238 Base-Backbone interact. energy: 8.392 local terms energy: -224.949717 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -58.509 flat angles C4'-P-C4' energy: -56.600 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -36.754 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: 188 Temperature: 1.300000 Total energy: -602.267612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.267612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.267612 (E_RNA) where: Base-Base interactions energy: -324.032 where: short stacking energy: -142.666 Base-Backbone interact. energy: -1.193 local terms energy: -187.043154 where: bonds (distance) C4'-P energy: -44.782 bonds (distance) P-C4' energy: -46.955 flat angles C4'-P-C4' energy: -40.149 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -32.112 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: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -570.625752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.625752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.825752 (E_RNA) where: Base-Base interactions energy: -314.654 where: short stacking energy: -152.439 Base-Backbone interact. energy: 2.831 local terms energy: -167.002992 where: bonds (distance) C4'-P energy: -39.089 bonds (distance) P-C4' energy: -36.319 flat angles C4'-P-C4' energy: -43.743 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -30.204 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: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1067.358539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.358539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.758539 (E_RNA) where: Base-Base interactions energy: -679.340 where: short stacking energy: -295.354 Base-Backbone interact. energy: -1.205 local terms energy: -293.212702 where: bonds (distance) C4'-P energy: -49.948 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -61.361 flat angles P-C4'-P energy: -42.897 tors. eta vs tors. theta energy: -90.293 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: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1022.913193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.913193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.313193 (E_RNA) where: Base-Base interactions energy: -634.788 where: short stacking energy: -281.735 Base-Backbone interact. energy: -0.576 local terms energy: -293.949428 where: bonds (distance) C4'-P energy: -59.179 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -56.658 flat angles P-C4'-P energy: -44.865 tors. eta vs tors. theta energy: -89.527 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: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -987.162084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.162084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.562084 (E_RNA) where: Base-Base interactions energy: -612.266 where: short stacking energy: -267.390 Base-Backbone interact. energy: 0.411 local terms energy: -281.706854 where: bonds (distance) C4'-P energy: -58.749 bonds (distance) P-C4' energy: -50.446 flat angles C4'-P-C4' energy: -57.010 flat angles P-C4'-P energy: -35.823 tors. eta vs tors. theta energy: -79.679 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: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -934.617778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.617778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.817778 (E_RNA) where: Base-Base interactions energy: -577.632 where: short stacking energy: -250.366 Base-Backbone interact. energy: -1.139 local terms energy: -264.046197 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -54.954 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -42.498 tors. eta vs tors. theta energy: -69.149 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: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -905.868776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.868776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.068776 (E_RNA) where: Base-Base interactions energy: -568.482 where: short stacking energy: -239.726 Base-Backbone interact. energy: -2.038 local terms energy: -243.548129 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -49.862 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -68.967 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: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -808.666256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.666256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.066256 (E_RNA) where: Base-Base interactions energy: -484.057 where: short stacking energy: -206.505 Base-Backbone interact. energy: -1.384 local terms energy: -229.624813 where: bonds (distance) C4'-P energy: -45.642 bonds (distance) P-C4' energy: -45.588 flat angles C4'-P-C4' energy: -57.678 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -53.532 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: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -728.557588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.557588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.557588 (E_RNA) where: Base-Base interactions energy: -420.130 where: short stacking energy: -188.143 Base-Backbone interact. energy: -0.774 local terms energy: -217.654041 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -49.403 flat angles P-C4'-P energy: -33.970 tors. eta vs tors. theta energy: -45.847 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: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -748.792753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.792753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.992753 (E_RNA) where: Base-Base interactions energy: -461.954 where: short stacking energy: -198.055 Base-Backbone interact. energy: -0.287 local terms energy: -194.751389 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -39.623 flat angles C4'-P-C4' energy: -44.885 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -41.792 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: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -613.414298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.414298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.814298 (E_RNA) where: Base-Base interactions energy: -322.812 where: short stacking energy: -161.966 Base-Backbone interact. energy: -0.659 local terms energy: -196.342776 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -56.079 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -36.907 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: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -591.667199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.667199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.067199 (E_RNA) where: Base-Base interactions energy: -314.036 where: short stacking energy: -135.328 Base-Backbone interact. energy: 0.960 local terms energy: -184.991575 where: bonds (distance) C4'-P energy: -46.334 bonds (distance) P-C4' energy: -47.809 flat angles C4'-P-C4' energy: -38.603 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -24.644 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: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1042.933169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.933169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.133169 (E_RNA) where: Base-Base interactions energy: -633.167 where: short stacking energy: -291.560 Base-Backbone interact. energy: -0.456 local terms energy: -317.510125 where: bonds (distance) C4'-P energy: -57.582 bonds (distance) P-C4' energy: -59.902 flat angles C4'-P-C4' energy: -61.279 flat angles P-C4'-P energy: -41.518 tors. eta vs tors. theta energy: -97.228 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: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1055.829588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.829588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.029588 (E_RNA) where: Base-Base interactions energy: -663.192 where: short stacking energy: -289.178 Base-Backbone interact. energy: -0.619 local terms energy: -300.217811 where: bonds (distance) C4'-P energy: -57.278 bonds (distance) P-C4' energy: -53.603 flat angles C4'-P-C4' energy: -56.487 flat angles P-C4'-P energy: -41.138 tors. eta vs tors. theta energy: -91.712 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: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -967.940294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.940294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.940294 (E_RNA) where: Base-Base interactions energy: -600.582 where: short stacking energy: -252.442 Base-Backbone interact. energy: 1.703 local terms energy: -279.061653 where: bonds (distance) C4'-P energy: -52.098 bonds (distance) P-C4' energy: -53.200 flat angles C4'-P-C4' energy: -61.165 flat angles P-C4'-P energy: -42.415 tors. eta vs tors. theta energy: -70.185 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: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -971.467658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.467658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.867658 (E_RNA) where: Base-Base interactions energy: -607.617 where: short stacking energy: -260.034 Base-Backbone interact. energy: 1.657 local terms energy: -271.907881 where: bonds (distance) C4'-P energy: -56.931 bonds (distance) P-C4' energy: -55.716 flat angles C4'-P-C4' energy: -55.264 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -79.096 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: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -921.296763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.296763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.696763 (E_RNA) where: Base-Base interactions energy: -573.099 where: short stacking energy: -254.744 Base-Backbone interact. energy: 0.153 local terms energy: -254.750377 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -55.170 flat angles C4'-P-C4' energy: -60.093 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -73.870 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: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -848.744652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.744652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.144652 (E_RNA) where: Base-Base interactions energy: -512.085 where: short stacking energy: -223.781 Base-Backbone interact. energy: 0.362 local terms energy: -243.420907 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -41.980 flat angles C4'-P-C4' energy: -51.460 flat angles P-C4'-P energy: -38.974 tors. eta vs tors. theta energy: -65.403 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: 7, replica: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -761.567883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.567883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.767883 (E_RNA) where: Base-Base interactions energy: -446.342 where: short stacking energy: -196.795 Base-Backbone interact. energy: 0.476 local terms energy: -223.902040 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -44.029 flat angles P-C4'-P energy: -40.121 tors. eta vs tors. theta energy: -49.684 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: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -717.205008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.205008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.005008 (E_RNA) where: Base-Base interactions energy: -414.557 where: short stacking energy: -181.415 Base-Backbone interact. energy: -0.381 local terms energy: -214.067189 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -45.002 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -43.718 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: 190 Temperature: 1.300000 Total energy: -576.287714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.287714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.287714 (E_RNA) where: Base-Base interactions energy: -306.748 where: short stacking energy: -139.508 Base-Backbone interact. energy: -0.795 local terms energy: -178.745047 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -49.495 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -32.182 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: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -572.837998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.837998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.037998 (E_RNA) where: Base-Base interactions energy: -306.255 where: short stacking energy: -133.944 Base-Backbone interact. energy: -1.040 local terms energy: -173.742773 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -36.376 flat angles C4'-P-C4' energy: -45.736 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -16.619 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: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1029.534449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.534449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.934449 (E_RNA) where: Base-Base interactions energy: -635.419 where: short stacking energy: -294.167 Base-Backbone interact. energy: 0.066 local terms energy: -300.582285 where: bonds (distance) C4'-P energy: -57.009 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -61.543 flat angles P-C4'-P energy: -44.088 tors. eta vs tors. theta energy: -92.297 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: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -968.574335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.574335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.974335 (E_RNA) where: Base-Base interactions energy: -592.801 where: short stacking energy: -260.413 Base-Backbone interact. energy: 0.109 local terms energy: -282.282551 where: bonds (distance) C4'-P energy: -53.053 bonds (distance) P-C4' energy: -55.844 flat angles C4'-P-C4' energy: -61.768 flat angles P-C4'-P energy: -41.340 tors. eta vs tors. theta energy: -70.279 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: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1027.064190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.064190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.464190 (E_RNA) where: Base-Base interactions energy: -636.054 where: short stacking energy: -275.770 Base-Backbone interact. energy: -1.075 local terms energy: -296.334689 where: bonds (distance) C4'-P energy: -51.234 bonds (distance) P-C4' energy: -54.686 flat angles C4'-P-C4' energy: -58.312 flat angles P-C4'-P energy: -43.110 tors. eta vs tors. theta energy: -88.993 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: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -981.174380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.174380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.574380 (E_RNA) where: Base-Base interactions energy: -590.930 where: short stacking energy: -279.828 Base-Backbone interact. energy: -0.807 local terms energy: -295.837772 where: bonds (distance) C4'-P energy: -54.221 bonds (distance) P-C4' energy: -56.161 flat angles C4'-P-C4' energy: -59.265 flat angles P-C4'-P energy: -43.908 tors. eta vs tors. theta energy: -82.282 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: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -960.936358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.936358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.936358 (E_RNA) where: Base-Base interactions energy: -606.736 where: short stacking energy: -264.851 Base-Backbone interact. energy: -1.473 local terms energy: -262.727348 where: bonds (distance) C4'-P energy: -51.505 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -54.072 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -81.658 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: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -857.800386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.800386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.800386 (E_RNA) where: Base-Base interactions energy: -488.270 where: short stacking energy: -221.401 Base-Backbone interact. energy: 0.896 local terms energy: -280.425898 where: bonds (distance) C4'-P energy: -60.257 bonds (distance) P-C4' energy: -55.800 flat angles C4'-P-C4' energy: -58.814 flat angles P-C4'-P energy: -45.167 tors. eta vs tors. theta energy: -60.388 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: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -786.399990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.399990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.199990 (E_RNA) where: Base-Base interactions energy: -458.233 where: short stacking energy: -195.684 Base-Backbone interact. energy: -0.333 local terms energy: -239.633740 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -54.345 flat angles C4'-P-C4' energy: -46.006 flat angles P-C4'-P energy: -41.766 tors. eta vs tors. theta energy: -58.378 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: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -678.629570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.629570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.229570 (E_RNA) where: Base-Base interactions energy: -370.844 where: short stacking energy: -145.573 Base-Backbone interact. energy: 0.927 local terms energy: -222.312586 where: bonds (distance) C4'-P energy: -50.721 bonds (distance) P-C4' energy: -55.546 flat angles C4'-P-C4' energy: -45.776 flat angles P-C4'-P energy: -36.955 tors. eta vs tors. theta energy: -33.315 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: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -584.082283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.082283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.282283 (E_RNA) where: Base-Base interactions energy: -304.163 where: short stacking energy: -134.373 Base-Backbone interact. energy: -2.512 local terms energy: -185.607978 where: bonds (distance) C4'-P energy: -44.720 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -41.900 flat angles P-C4'-P energy: -37.880 tors. eta vs tors. theta energy: -23.954 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: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -589.665576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.665576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.465576 (E_RNA) where: Base-Base interactions energy: -316.156 where: short stacking energy: -120.632 Base-Backbone interact. energy: -3.711 local terms energy: -181.599406 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -47.286 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -18.102 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: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1042.851957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.851957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.051957 (E_RNA) where: Base-Base interactions energy: -656.821 where: short stacking energy: -294.483 Base-Backbone interact. energy: -1.634 local terms energy: -292.596802 where: bonds (distance) C4'-P energy: -51.833 bonds (distance) P-C4' energy: -48.350 flat angles C4'-P-C4' energy: -58.461 flat angles P-C4'-P energy: -44.333 tors. eta vs tors. theta energy: -89.620 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: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -998.254651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.254651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.454651 (E_RNA) where: Base-Base interactions energy: -626.032 where: short stacking energy: -265.116 Base-Backbone interact. energy: -0.568 local terms energy: -279.854585 where: bonds (distance) C4'-P energy: -51.776 bonds (distance) P-C4' energy: -56.652 flat angles C4'-P-C4' energy: -57.684 flat angles P-C4'-P energy: -39.429 tors. eta vs tors. theta energy: -74.314 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: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1039.879681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.879681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.279681 (E_RNA) where: Base-Base interactions energy: -654.874 where: short stacking energy: -291.893 Base-Backbone interact. energy: 1.737 local terms energy: -293.142855 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -47.198 flat angles C4'-P-C4' energy: -61.641 flat angles P-C4'-P energy: -50.019 tors. eta vs tors. theta energy: -90.595 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: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -930.657721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.657721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.857721 (E_RNA) where: Base-Base interactions energy: -576.773 where: short stacking energy: -246.775 Base-Backbone interact. energy: -2.610 local terms energy: -259.474263 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -55.249 flat angles C4'-P-C4' energy: -52.287 flat angles P-C4'-P energy: -39.217 tors. eta vs tors. theta energy: -68.583 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: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -913.553359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.553359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.753359 (E_RNA) where: Base-Base interactions energy: -564.394 where: short stacking energy: -237.928 Base-Backbone interact. energy: -1.214 local terms energy: -256.145478 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -50.377 flat angles C4'-P-C4' energy: -46.049 flat angles P-C4'-P energy: -39.426 tors. eta vs tors. theta energy: -76.690 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: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -890.756294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.756294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.956294 (E_RNA) where: Base-Base interactions energy: -551.290 where: short stacking energy: -243.221 Base-Backbone interact. energy: -0.962 local terms energy: -246.703945 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -55.525 flat angles P-C4'-P energy: -35.967 tors. eta vs tors. theta energy: -68.499 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: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -788.652978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.652978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.052978 (E_RNA) where: Base-Base interactions energy: -474.044 where: short stacking energy: -213.881 Base-Backbone interact. energy: -0.503 local terms energy: -229.506631 where: bonds (distance) C4'-P energy: -48.855 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -51.942 flat angles P-C4'-P energy: -34.226 tors. eta vs tors. theta energy: -54.385 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: 192 Temperature: 1.250000 Total energy: -686.109552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.109552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.709552 (E_RNA) where: Base-Base interactions energy: -399.541 where: short stacking energy: -163.766 Base-Backbone interact. energy: -1.135 local terms energy: -199.033017 where: bonds (distance) C4'-P energy: -39.755 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -45.896 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -40.658 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: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -602.362044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.362044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.562044 (E_RNA) where: Base-Base interactions energy: -331.254 where: short stacking energy: -149.204 Base-Backbone interact. energy: 1.910 local terms energy: -181.217837 where: bonds (distance) C4'-P energy: -42.543 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -39.233 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -31.660 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: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -567.015601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.015601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.215601 (E_RNA) where: Base-Base interactions energy: -278.067 where: short stacking energy: -127.450 Base-Backbone interact. energy: -0.363 local terms energy: -196.785196 where: bonds (distance) C4'-P energy: -57.814 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: -23.890 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: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1050.501059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.501059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.901059 (E_RNA) where: Base-Base interactions energy: -657.209 where: short stacking energy: -290.655 Base-Backbone interact. energy: -2.073 local terms energy: -297.619245 where: bonds (distance) C4'-P energy: -56.754 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -61.777 flat angles P-C4'-P energy: -44.884 tors. eta vs tors. theta energy: -86.173 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: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1059.925558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.925558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.925558 (E_RNA) where: Base-Base interactions energy: -666.942 where: short stacking energy: -298.902 Base-Backbone interact. energy: -1.514 local terms energy: -301.469738 where: bonds (distance) C4'-P energy: -55.324 bonds (distance) P-C4' energy: -54.002 flat angles C4'-P-C4' energy: -65.295 flat angles P-C4'-P energy: -37.176 tors. eta vs tors. theta energy: -89.672 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: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -994.733906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.733906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.733906 (E_RNA) where: Base-Base interactions energy: -630.377 where: short stacking energy: -268.066 Base-Backbone interact. energy: 3.030 local terms energy: -277.386940 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -57.030 flat angles C4'-P-C4' energy: -61.486 flat angles P-C4'-P energy: -35.208 tors. eta vs tors. theta energy: -78.170 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: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -977.891254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.891254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.291254 (E_RNA) where: Base-Base interactions energy: -601.923 where: short stacking energy: -251.666 Base-Backbone interact. energy: -0.379 local terms energy: -281.989856 where: bonds (distance) C4'-P energy: -51.788 bonds (distance) P-C4' energy: -57.490 flat angles C4'-P-C4' energy: -57.637 flat angles P-C4'-P energy: -40.978 tors. eta vs tors. theta energy: -74.096 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: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -905.291999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.291999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.691999 (E_RNA) where: Base-Base interactions energy: -540.307 where: short stacking energy: -215.620 Base-Backbone interact. energy: -0.218 local terms energy: -271.166798 where: bonds (distance) C4'-P energy: -55.537 bonds (distance) P-C4' energy: -56.103 flat angles C4'-P-C4' energy: -53.862 flat angles P-C4'-P energy: -34.365 tors. eta vs tors. theta energy: -71.299 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: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -878.319706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.319706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.719706 (E_RNA) where: Base-Base interactions energy: -525.527 where: short stacking energy: -231.730 Base-Backbone interact. energy: -1.788 local terms energy: -257.404124 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -52.312 flat angles C4'-P-C4' energy: -59.099 flat angles P-C4'-P energy: -35.976 tors. eta vs tors. theta energy: -69.038 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: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -798.191510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.191510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.591510 (E_RNA) where: Base-Base interactions energy: -470.412 where: short stacking energy: -183.962 Base-Backbone interact. energy: -0.232 local terms energy: -233.947357 where: bonds (distance) C4'-P energy: -54.582 bonds (distance) P-C4' energy: -50.404 flat angles C4'-P-C4' energy: -51.228 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -46.770 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: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -710.020489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.020489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.420489 (E_RNA) where: Base-Base interactions energy: -423.333 where: short stacking energy: -186.312 Base-Backbone interact. energy: -2.713 local terms energy: -190.374602 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -27.990 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: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -621.806436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.806436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.006436 (E_RNA) where: Base-Base interactions energy: -341.194 where: short stacking energy: -135.071 Base-Backbone interact. energy: 3.562 local terms energy: -192.373836 where: bonds (distance) C4'-P energy: -52.300 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -45.077 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -31.248 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: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -612.590428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.590428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.790428 (E_RNA) where: Base-Base interactions energy: -312.059 where: short stacking energy: -140.191 Base-Backbone interact. energy: -0.435 local terms energy: -208.296127 where: bonds (distance) C4'-P energy: -50.812 bonds (distance) P-C4' energy: -45.291 flat angles C4'-P-C4' energy: -51.478 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -29.197 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: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1070.785098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.785098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.985098 (E_RNA) where: Base-Base interactions energy: -659.805 where: short stacking energy: -280.940 Base-Backbone interact. energy: -1.177 local terms energy: -318.003256 where: bonds (distance) C4'-P energy: -53.555 bonds (distance) P-C4' energy: -63.470 flat angles C4'-P-C4' energy: -63.909 flat angles P-C4'-P energy: -47.644 tors. eta vs tors. theta energy: -89.425 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: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1038.931680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.931680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.931680 (E_RNA) where: Base-Base interactions energy: -642.843 where: short stacking energy: -282.219 Base-Backbone interact. energy: -0.594 local terms energy: -305.494701 where: bonds (distance) C4'-P energy: -55.954 bonds (distance) P-C4' energy: -52.839 flat angles C4'-P-C4' energy: -64.144 flat angles P-C4'-P energy: -46.057 tors. eta vs tors. theta energy: -86.501 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: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -986.662574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.662574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.062574 (E_RNA) where: Base-Base interactions energy: -625.042 where: short stacking energy: -267.971 Base-Backbone interact. energy: -0.024 local terms energy: -267.996870 where: bonds (distance) C4'-P energy: -53.877 bonds (distance) P-C4' energy: -48.357 flat angles C4'-P-C4' energy: -51.197 flat angles P-C4'-P energy: -41.300 tors. eta vs tors. theta energy: -73.266 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: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -951.632041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.632041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.032041 (E_RNA) where: Base-Base interactions energy: -589.722 where: short stacking energy: -238.042 Base-Backbone interact. energy: 2.425 local terms energy: -270.735100 where: bonds (distance) C4'-P energy: -55.989 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -55.069 flat angles P-C4'-P energy: -41.088 tors. eta vs tors. theta energy: -74.011 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: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -879.046014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.046014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.446014 (E_RNA) where: Base-Base interactions energy: -511.677 where: short stacking energy: -216.135 Base-Backbone interact. energy: -0.297 local terms energy: -273.471903 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -60.031 flat angles C4'-P-C4' energy: -58.226 flat angles P-C4'-P energy: -39.010 tors. eta vs tors. theta energy: -69.873 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: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -868.772358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.772358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.972358 (E_RNA) where: Base-Base interactions energy: -530.469 where: short stacking energy: -217.962 Base-Backbone interact. energy: -0.566 local terms energy: -245.937006 where: bonds (distance) C4'-P energy: -39.882 bonds (distance) P-C4' energy: -48.175 flat angles C4'-P-C4' energy: -51.898 flat angles P-C4'-P energy: -36.708 tors. eta vs tors. theta energy: -69.273 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: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -802.799346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.799346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.799346 (E_RNA) where: Base-Base interactions energy: -472.699 where: short stacking energy: -192.467 Base-Backbone interact. energy: -0.539 local terms energy: -239.560824 where: bonds (distance) C4'-P energy: -41.503 bonds (distance) P-C4' energy: -55.889 flat angles C4'-P-C4' energy: -49.956 flat angles P-C4'-P energy: -36.820 tors. eta vs tors. theta energy: -55.392 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: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -721.021600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.021600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.221600 (E_RNA) where: Base-Base interactions energy: -416.330 where: short stacking energy: -178.292 Base-Backbone interact. energy: -1.580 local terms energy: -211.311042 where: bonds (distance) C4'-P energy: -50.186 bonds (distance) P-C4' energy: -48.120 flat angles C4'-P-C4' energy: -52.404 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -40.096 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: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -573.217673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.217673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.417673 (E_RNA) where: Base-Base interactions energy: -295.175 where: short stacking energy: -138.273 Base-Backbone interact. energy: -0.092 local terms energy: -186.151236 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -51.966 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -34.758 tors. eta vs tors. theta energy: -24.750 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: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -565.053602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.053602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.853602 (E_RNA) where: Base-Base interactions energy: -286.880 where: short stacking energy: -137.572 Base-Backbone interact. energy: 0.307 local terms energy: -190.281084 where: bonds (distance) C4'-P energy: -48.080 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -35.397 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: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1070.370847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.370847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.770847 (E_RNA) where: Base-Base interactions energy: -663.549 where: short stacking energy: -295.561 Base-Backbone interact. energy: -2.419 local terms energy: -310.802851 where: bonds (distance) C4'-P energy: -63.942 bonds (distance) P-C4' energy: -56.190 flat angles C4'-P-C4' energy: -62.741 flat angles P-C4'-P energy: -40.735 tors. eta vs tors. theta energy: -87.195 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: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1039.453674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.453674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.653674 (E_RNA) where: Base-Base interactions energy: -640.079 where: short stacking energy: -291.285 Base-Backbone interact. energy: -0.058 local terms energy: -307.516367 where: bonds (distance) C4'-P energy: -50.018 bonds (distance) P-C4' energy: -57.304 flat angles C4'-P-C4' energy: -62.718 flat angles P-C4'-P energy: -45.370 tors. eta vs tors. theta energy: -92.107 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: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -980.099613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.099613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.299613 (E_RNA) where: Base-Base interactions energy: -594.245 where: short stacking energy: -257.496 Base-Backbone interact. energy: -1.248 local terms energy: -292.806370 where: bonds (distance) C4'-P energy: -54.856 bonds (distance) P-C4' energy: -57.308 flat angles C4'-P-C4' energy: -62.614 flat angles P-C4'-P energy: -39.792 tors. eta vs tors. theta energy: -78.236 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: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -951.418816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.418816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.218816 (E_RNA) where: Base-Base interactions energy: -595.597 where: short stacking energy: -247.263 Base-Backbone interact. energy: -0.955 local terms energy: -266.666689 where: bonds (distance) C4'-P energy: -45.508 bonds (distance) P-C4' energy: -54.305 flat angles C4'-P-C4' energy: -50.912 flat angles P-C4'-P energy: -38.924 tors. eta vs tors. theta energy: -77.018 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: 195 Temperature: 1.100000 Total energy: -916.396212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.396212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.796212 (E_RNA) where: Base-Base interactions energy: -573.013 where: short stacking energy: -228.806 Base-Backbone interact. energy: -0.342 local terms energy: -249.441807 where: bonds (distance) C4'-P energy: -48.539 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -46.945 flat angles P-C4'-P energy: -36.548 tors. eta vs tors. theta energy: -69.754 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: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -894.705792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.705792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.905792 (E_RNA) where: Base-Base interactions energy: -551.060 where: short stacking energy: -241.004 Base-Backbone interact. energy: -0.749 local terms energy: -251.097365 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -47.312 flat angles C4'-P-C4' energy: -50.034 flat angles P-C4'-P energy: -40.874 tors. eta vs tors. theta energy: -66.612 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: 7, replica: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -770.584811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.584811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.384811 (E_RNA) where: Base-Base interactions energy: -462.052 where: short stacking energy: -208.306 Base-Backbone interact. energy: 1.658 local terms energy: -221.991460 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -54.289 flat angles C4'-P-C4' energy: -51.706 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -51.909 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: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -702.227360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.227360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.027360 (E_RNA) where: Base-Base interactions energy: -429.654 where: short stacking energy: -188.814 Base-Backbone interact. energy: 0.596 local terms energy: -184.969379 where: bonds (distance) C4'-P energy: -49.577 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -40.790 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: 195 Temperature: 1.300000 Total energy: -604.780266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.780266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.180266 (E_RNA) where: Base-Base interactions energy: -311.218 where: short stacking energy: -137.564 Base-Backbone interact. energy: 1.969 local terms energy: -201.931029 where: bonds (distance) C4'-P energy: -51.298 bonds (distance) P-C4' energy: -54.398 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -30.014 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: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -572.239046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.239046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.239046 (E_RNA) where: Base-Base interactions energy: -310.696 where: short stacking energy: -131.475 Base-Backbone interact. energy: -0.786 local terms energy: -170.757491 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -47.095 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -17.504 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: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1069.934959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.934959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.334959 (E_RNA) where: Base-Base interactions energy: -672.294 where: short stacking energy: -293.420 Base-Backbone interact. energy: -1.098 local terms energy: -302.943423 where: bonds (distance) C4'-P energy: -51.505 bonds (distance) P-C4' energy: -56.147 flat angles C4'-P-C4' energy: -65.633 flat angles P-C4'-P energy: -43.449 tors. eta vs tors. theta energy: -86.210 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: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1034.396673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.396673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.796673 (E_RNA) where: Base-Base interactions energy: -628.750 where: short stacking energy: -273.856 Base-Backbone interact. energy: -0.892 local terms energy: -311.155019 where: bonds (distance) C4'-P energy: -59.773 bonds (distance) P-C4' energy: -58.903 flat angles C4'-P-C4' energy: -64.011 flat angles P-C4'-P energy: -43.494 tors. eta vs tors. theta energy: -84.974 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: 3, replica: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -977.940354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.940354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.340354 (E_RNA) where: Base-Base interactions energy: -612.255 where: short stacking energy: -266.946 Base-Backbone interact. energy: 0.056 local terms energy: -272.140619 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -60.213 flat angles P-C4'-P energy: -38.094 tors. eta vs tors. theta energy: -82.349 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: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -938.317260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.317260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.517260 (E_RNA) where: Base-Base interactions energy: -571.777 where: short stacking energy: -247.455 Base-Backbone interact. energy: -0.932 local terms energy: -273.807543 where: bonds (distance) C4'-P energy: -58.788 bonds (distance) P-C4' energy: -36.548 flat angles C4'-P-C4' energy: -58.023 flat angles P-C4'-P energy: -44.673 tors. eta vs tors. theta energy: -75.775 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: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -940.007867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.007867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.207867 (E_RNA) where: Base-Base interactions energy: -597.260 where: short stacking energy: -248.644 Base-Backbone interact. energy: -2.384 local terms energy: -248.563852 where: bonds (distance) C4'-P energy: -48.440 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -54.315 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -67.946 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: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -899.420325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.420325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.620325 (E_RNA) where: Base-Base interactions energy: -557.180 where: short stacking energy: -244.113 Base-Backbone interact. energy: 1.229 local terms energy: -251.668974 where: bonds (distance) C4'-P energy: -52.135 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -36.371 tors. eta vs tors. theta energy: -72.370 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: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -801.859219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.859219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.859219 (E_RNA) where: Base-Base interactions energy: -479.242 where: short stacking energy: -215.571 Base-Backbone interact. energy: -0.833 local terms energy: -231.784008 where: bonds (distance) C4'-P energy: -38.798 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -56.531 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -62.330 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: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -714.064080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.064080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.864080 (E_RNA) where: Base-Base interactions energy: -421.679 where: short stacking energy: -189.670 Base-Backbone interact. energy: -0.467 local terms energy: -203.717358 where: bonds (distance) C4'-P energy: -49.152 bonds (distance) P-C4' energy: -50.693 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -47.075 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: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -592.782416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.782416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.182416 (E_RNA) where: Base-Base interactions energy: -301.357 where: short stacking energy: -139.477 Base-Backbone interact. energy: -0.209 local terms energy: -197.616217 where: bonds (distance) C4'-P energy: -54.267 bonds (distance) P-C4' energy: -39.454 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -32.804 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: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -560.345629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.345629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.145629 (E_RNA) where: Base-Base interactions energy: -302.725 where: short stacking energy: -137.770 Base-Backbone interact. energy: 1.055 local terms energy: -170.475668 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -24.267 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: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1052.373706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.373706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.573706 (E_RNA) where: Base-Base interactions energy: -663.370 where: short stacking energy: -285.710 Base-Backbone interact. energy: -1.391 local terms energy: -295.812647 where: bonds (distance) C4'-P energy: -52.063 bonds (distance) P-C4' energy: -51.495 flat angles C4'-P-C4' energy: -65.868 flat angles P-C4'-P energy: -45.618 tors. eta vs tors. theta energy: -80.770 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: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1025.581152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.581152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.781152 (E_RNA) where: Base-Base interactions energy: -640.711 where: short stacking energy: -289.522 Base-Backbone interact. energy: -0.718 local terms energy: -292.351353 where: bonds (distance) C4'-P energy: -50.216 bonds (distance) P-C4' energy: -51.790 flat angles C4'-P-C4' energy: -55.874 flat angles P-C4'-P energy: -48.034 tors. eta vs tors. theta energy: -86.438 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: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -994.253424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.253424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.653424 (E_RNA) where: Base-Base interactions energy: -606.209 where: short stacking energy: -264.877 Base-Backbone interact. energy: -1.163 local terms energy: -293.281764 where: bonds (distance) C4'-P energy: -47.110 bonds (distance) P-C4' energy: -60.269 flat angles C4'-P-C4' energy: -58.609 flat angles P-C4'-P energy: -43.796 tors. eta vs tors. theta energy: -83.498 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: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -925.134137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.134137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.134137 (E_RNA) where: Base-Base interactions energy: -567.768 where: short stacking energy: -232.926 Base-Backbone interact. energy: 0.366 local terms energy: -267.731665 where: bonds (distance) C4'-P energy: -48.822 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -53.898 flat angles P-C4'-P energy: -39.006 tors. eta vs tors. theta energy: -77.676 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: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -910.845412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.845412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.645412 (E_RNA) where: Base-Base interactions energy: -563.847 where: short stacking energy: -243.235 Base-Backbone interact. energy: 0.951 local terms energy: -259.749502 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -59.781 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -72.045 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: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -888.018084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.018084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.218084 (E_RNA) where: Base-Base interactions energy: -544.045 where: short stacking energy: -248.556 Base-Backbone interact. energy: 0.895 local terms energy: -253.067326 where: bonds (distance) C4'-P energy: -50.299 bonds (distance) P-C4' energy: -50.588 flat angles C4'-P-C4' energy: -52.604 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -67.123 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: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -781.894305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.894305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.094305 (E_RNA) where: Base-Base interactions energy: -459.099 where: short stacking energy: -202.953 Base-Backbone interact. energy: -0.658 local terms energy: -230.337194 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -55.396 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -59.046 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: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -619.696914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.696914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.096914 (E_RNA) where: Base-Base interactions energy: -319.453 where: short stacking energy: -144.572 Base-Backbone interact. energy: -1.232 local terms energy: -205.411437 where: bonds (distance) C4'-P energy: -48.790 bonds (distance) P-C4' energy: -51.692 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -39.751 tors. eta vs tors. theta energy: -19.458 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: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -704.173998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.173998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.573998 (E_RNA) where: Base-Base interactions energy: -420.709 where: short stacking energy: -168.580 Base-Backbone interact. energy: 6.221 local terms energy: -196.085833 where: bonds (distance) C4'-P energy: -49.955 bonds (distance) P-C4' energy: -39.240 flat angles C4'-P-C4' energy: -39.735 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -43.592 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: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -611.168369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.168369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.568369 (E_RNA) where: Base-Base interactions energy: -331.661 where: short stacking energy: -134.042 Base-Backbone interact. energy: 0.705 local terms energy: -186.612732 where: bonds (distance) C4'-P energy: -33.317 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -47.318 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -34.436 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: 198 Temperature: 0.900000 Total energy: -1064.183364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.183364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.383364 (E_RNA) where: Base-Base interactions energy: -658.142 where: short stacking energy: -296.948 Base-Backbone interact. energy: -0.278 local terms energy: -313.963465 where: bonds (distance) C4'-P energy: -62.896 bonds (distance) P-C4' energy: -60.915 flat angles C4'-P-C4' energy: -63.380 flat angles P-C4'-P energy: -37.576 tors. eta vs tors. theta energy: -89.196 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: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -991.471542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.471542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.871542 (E_RNA) where: Base-Base interactions energy: -612.260 where: short stacking energy: -277.706 Base-Backbone interact. energy: -0.233 local terms energy: -285.378308 where: bonds (distance) C4'-P energy: -52.928 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -56.882 flat angles P-C4'-P energy: -43.886 tors. eta vs tors. theta energy: -87.165 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: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -952.774334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.774334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.574334 (E_RNA) where: Base-Base interactions energy: -584.201 where: short stacking energy: -245.330 Base-Backbone interact. energy: -0.875 local terms energy: -279.498125 where: bonds (distance) C4'-P energy: -50.193 bonds (distance) P-C4' energy: -55.393 flat angles C4'-P-C4' energy: -60.399 flat angles P-C4'-P energy: -45.111 tors. eta vs tors. theta energy: -68.402 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: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -963.039820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.039820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.439820 (E_RNA) where: Base-Base interactions energy: -614.499 where: short stacking energy: -257.941 Base-Backbone interact. energy: -1.512 local terms energy: -253.429390 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -52.711 flat angles C4'-P-C4' energy: -57.223 flat angles P-C4'-P energy: -34.445 tors. eta vs tors. theta energy: -64.248 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: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -942.589897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.589897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.789897 (E_RNA) where: Base-Base interactions energy: -594.672 where: short stacking energy: -240.958 Base-Backbone interact. energy: -1.265 local terms energy: -254.852743 where: bonds (distance) C4'-P energy: -48.433 bonds (distance) P-C4' energy: -48.331 flat angles C4'-P-C4' energy: -53.733 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -73.387 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: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -880.289371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.289371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.689371 (E_RNA) where: Base-Base interactions energy: -526.689 where: short stacking energy: -241.744 Base-Backbone interact. energy: -0.172 local terms energy: -259.828548 where: bonds (distance) C4'-P energy: -55.121 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -54.240 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: -78.144 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: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -784.544733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.544733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.744733 (E_RNA) where: Base-Base interactions energy: -480.094 where: short stacking energy: -209.374 Base-Backbone interact. energy: -0.324 local terms energy: -212.327084 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -51.028 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -52.845 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: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -633.449703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.449703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.449703 (E_RNA) where: Base-Base interactions energy: -340.164 where: short stacking energy: -166.763 Base-Backbone interact. energy: -0.898 local terms energy: -202.387419 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -53.523 flat angles C4'-P-C4' energy: -38.762 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -39.352 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: 198 Temperature: 1.300000 Total energy: -707.575651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.575651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.575651 (E_RNA) where: Base-Base interactions energy: -422.293 where: short stacking energy: -176.863 Base-Backbone interact. energy: -1.135 local terms energy: -194.147860 where: bonds (distance) C4'-P energy: -42.944 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -50.180 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -37.161 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: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -584.352311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.352311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.552311 (E_RNA) where: Base-Base interactions energy: -299.533 where: short stacking energy: -131.840 Base-Backbone interact. energy: -0.802 local terms energy: -192.216559 where: bonds (distance) C4'-P energy: -45.788 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -35.706 tors. eta vs tors. theta energy: -24.772 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: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1061.980071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.980071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.380071 (E_RNA) where: Base-Base interactions energy: -666.937 where: short stacking energy: -294.550 Base-Backbone interact. energy: 0.926 local terms energy: -302.369500 where: bonds (distance) C4'-P energy: -48.145 bonds (distance) P-C4' energy: -59.389 flat angles C4'-P-C4' energy: -63.799 flat angles P-C4'-P energy: -41.155 tors. eta vs tors. theta energy: -89.881 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: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1003.272321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.272321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.672321 (E_RNA) where: Base-Base interactions energy: -616.286 where: short stacking energy: -278.073 Base-Backbone interact. energy: -0.829 local terms energy: -292.556940 where: bonds (distance) C4'-P energy: -48.597 bonds (distance) P-C4' energy: -59.354 flat angles C4'-P-C4' energy: -56.288 flat angles P-C4'-P energy: -39.293 tors. eta vs tors. theta energy: -89.026 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: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -967.504871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.504871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.704871 (E_RNA) where: Base-Base interactions energy: -593.492 where: short stacking energy: -248.348 Base-Backbone interact. energy: -0.704 local terms energy: -281.508647 where: bonds (distance) C4'-P energy: -58.687 bonds (distance) P-C4' energy: -54.268 flat angles C4'-P-C4' energy: -53.796 flat angles P-C4'-P energy: -43.360 tors. eta vs tors. theta energy: -71.397 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: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -970.837598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.837598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.237598 (E_RNA) where: Base-Base interactions energy: -608.225 where: short stacking energy: -250.425 Base-Backbone interact. energy: 0.316 local terms energy: -269.328777 where: bonds (distance) C4'-P energy: -51.478 bonds (distance) P-C4' energy: -52.977 flat angles C4'-P-C4' energy: -56.863 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -78.007 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: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -930.832156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.832156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.232156 (E_RNA) where: Base-Base interactions energy: -579.642 where: short stacking energy: -253.031 Base-Backbone interact. energy: 0.266 local terms energy: -257.856230 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -56.829 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -76.352 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: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -861.095999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.095999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.095999 (E_RNA) where: Base-Base interactions energy: -522.111 where: short stacking energy: -212.777 Base-Backbone interact. energy: -0.408 local terms energy: -248.576689 where: bonds (distance) C4'-P energy: -54.785 bonds (distance) P-C4' energy: -47.858 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -42.524 tors. eta vs tors. theta energy: -60.531 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: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -750.250081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.250081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.250081 (E_RNA) where: Base-Base interactions energy: -440.147 where: short stacking energy: -182.002 Base-Backbone interact. energy: -1.283 local terms energy: -218.820286 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -53.456 flat angles P-C4'-P energy: -37.336 tors. eta vs tors. theta energy: -49.339 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: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -750.674833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.674833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.674833 (E_RNA) where: Base-Base interactions energy: -459.270 where: short stacking energy: -176.929 Base-Backbone interact. energy: 2.906 local terms energy: -204.311347 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -52.488 flat angles C4'-P-C4' energy: -47.874 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -38.594 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: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -583.050632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.050632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.450632 (E_RNA) where: Base-Base interactions energy: -293.682 where: short stacking energy: -133.668 Base-Backbone interact. energy: -0.921 local terms energy: -194.847889 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -48.063 flat angles C4'-P-C4' energy: -46.510 flat angles P-C4'-P energy: -36.046 tors. eta vs tors. theta energy: -20.779 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: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -579.100264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.100264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.900264 (E_RNA) where: Base-Base interactions energy: -304.079 where: short stacking energy: -147.809 Base-Backbone interact. energy: 0.195 local terms energy: -187.015863 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -53.695 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -31.145 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: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1034.073161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.073161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.273161 (E_RNA) where: Base-Base interactions energy: -633.543 where: short stacking energy: -288.348 Base-Backbone interact. energy: -0.661 local terms energy: -308.069222 where: bonds (distance) C4'-P energy: -53.737 bonds (distance) P-C4' energy: -54.409 flat angles C4'-P-C4' energy: -60.783 flat angles P-C4'-P energy: -50.586 tors. eta vs tors. theta energy: -88.554 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: 2, replica: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1031.838286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.838286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.238286 (E_RNA) where: Base-Base interactions energy: -644.735 where: short stacking energy: -293.840 Base-Backbone interact. energy: -0.856 local terms energy: -292.647303 where: bonds (distance) C4'-P energy: -56.092 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -61.367 flat angles P-C4'-P energy: -39.875 tors. eta vs tors. theta energy: -90.948 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: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -994.872712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.872712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.272712 (E_RNA) where: Base-Base interactions energy: -623.313 where: short stacking energy: -275.598 Base-Backbone interact. energy: -0.345 local terms energy: -277.614462 where: bonds (distance) C4'-P energy: -57.396 bonds (distance) P-C4' energy: -45.581 flat angles C4'-P-C4' energy: -61.969 flat angles P-C4'-P energy: -39.468 tors. eta vs tors. theta energy: -73.201 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: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -944.388720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.388720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.588720 (E_RNA) where: Base-Base interactions energy: -595.893 where: short stacking energy: -252.093 Base-Backbone interact. energy: -0.709 local terms energy: -255.986328 where: bonds (distance) C4'-P energy: -53.235 bonds (distance) P-C4' energy: -56.084 flat angles C4'-P-C4' energy: -54.622 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -64.964 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: 5, replica: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -911.835914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.835914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.035914 (E_RNA) where: Base-Base interactions energy: -552.296 where: short stacking energy: -230.775 Base-Backbone interact. energy: 0.011 local terms energy: -267.750633 where: bonds (distance) C4'-P energy: -53.645 bonds (distance) P-C4' energy: -55.267 flat angles C4'-P-C4' energy: -56.100 flat angles P-C4'-P energy: -35.077 tors. eta vs tors. theta energy: -67.661 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: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -893.854660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.854660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.654660 (E_RNA) where: Base-Base interactions energy: -554.935 where: short stacking energy: -245.450 Base-Backbone interact. energy: -0.158 local terms energy: -250.560920 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -46.174 flat angles C4'-P-C4' energy: -55.460 flat angles P-C4'-P energy: -38.092 tors. eta vs tors. theta energy: -68.322 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: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -795.274930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.274930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.674930 (E_RNA) where: Base-Base interactions energy: -482.157 where: short stacking energy: -211.723 Base-Backbone interact. energy: -0.936 local terms energy: -218.581793 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -52.435 flat angles P-C4'-P energy: -29.712 tors. eta vs tors. theta energy: -61.615 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: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -748.502156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.502156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.102156 (E_RNA) where: Base-Base interactions energy: -446.378 where: short stacking energy: -194.611 Base-Backbone interact. energy: -0.624 local terms energy: -215.100398 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -48.419 flat angles C4'-P-C4' energy: -47.865 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -41.900 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: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -569.690180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.690180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.490180 (E_RNA) where: Base-Base interactions energy: -284.952 where: short stacking energy: -128.913 Base-Backbone interact. energy: 0.894 local terms energy: -197.431722 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -54.730 flat angles C4'-P-C4' energy: -44.618 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -22.137 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: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -584.936695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.936695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.936695 (E_RNA) where: Base-Base interactions energy: -314.949 where: short stacking energy: -129.832 Base-Backbone interact. energy: -2.802 local terms energy: -177.185662 where: bonds (distance) C4'-P energy: -43.519 bonds (distance) P-C4' energy: -51.863 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -19.778 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: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1069.325407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.325407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.725407 (E_RNA) where: Base-Base interactions energy: -682.494 where: short stacking energy: -294.928 Base-Backbone interact. energy: -1.555 local terms energy: -291.676307 where: bonds (distance) C4'-P energy: -52.306 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -64.457 flat angles P-C4'-P energy: -38.514 tors. eta vs tors. theta energy: -90.944 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: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1035.659104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.659104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.859104 (E_RNA) where: Base-Base interactions energy: -644.522 where: short stacking energy: -284.008 Base-Backbone interact. energy: -0.379 local terms energy: -298.958317 where: bonds (distance) C4'-P energy: -48.806 bonds (distance) P-C4' energy: -55.687 flat angles C4'-P-C4' energy: -62.556 flat angles P-C4'-P energy: -39.052 tors. eta vs tors. theta energy: -92.857 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: 3, replica: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1009.375357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.375357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.575357 (E_RNA) where: Base-Base interactions energy: -634.295 where: short stacking energy: -269.561 Base-Backbone interact. energy: -0.403 local terms energy: -282.877364 where: bonds (distance) C4'-P energy: -52.100 bonds (distance) P-C4' energy: -62.198 flat angles C4'-P-C4' energy: -61.611 flat angles P-C4'-P energy: -33.710 tors. eta vs tors. theta energy: -73.259 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: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -955.310157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.310157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.710157 (E_RNA) where: Base-Base interactions energy: -594.674 where: short stacking energy: -246.434 Base-Backbone interact. energy: 1.140 local terms energy: -268.177029 where: bonds (distance) C4'-P energy: -52.178 bonds (distance) P-C4' energy: -55.807 flat angles C4'-P-C4' energy: -60.191 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -71.294 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: 5, replica: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -908.616065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.616065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.016065 (E_RNA) where: Base-Base interactions energy: -552.157 where: short stacking energy: -241.458 Base-Backbone interact. energy: -0.550 local terms energy: -262.309286 where: bonds (distance) C4'-P energy: -58.861 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -46.578 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -77.775 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: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -878.098017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.098017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.098017 (E_RNA) where: Base-Base interactions energy: -534.372 where: short stacking energy: -238.885 Base-Backbone interact. energy: -0.288 local terms energy: -253.437561 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -49.179 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -37.655 tors. eta vs tors. theta energy: -71.394 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: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -777.377542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.377542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.377542 (E_RNA) where: Base-Base interactions energy: -461.414 where: short stacking energy: -191.219 Base-Backbone interact. energy: -1.173 local terms energy: -224.789719 where: bonds (distance) C4'-P energy: -53.805 bonds (distance) P-C4' energy: -50.068 flat angles C4'-P-C4' energy: -38.026 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -54.600 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: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -708.320380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.320380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.720380 (E_RNA) where: Base-Base interactions energy: -412.146 where: short stacking energy: -153.977 Base-Backbone interact. energy: -0.845 local terms energy: -210.728431 where: bonds (distance) C4'-P energy: -49.973 bonds (distance) P-C4' energy: -51.844 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -37.844 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: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -564.904014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.904014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.904014 (E_RNA) where: Base-Base interactions energy: -288.119 where: short stacking energy: -125.916 Base-Backbone interact. energy: -0.745 local terms energy: -186.039858 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -46.493 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -21.227 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: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -584.162170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.162170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.362170 (E_RNA) where: Base-Base interactions energy: -313.539 where: short stacking energy: -133.611 Base-Backbone interact. energy: 0.032 local terms energy: -178.855478 where: bonds (distance) C4'-P energy: -37.703 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -42.158 tors. eta vs tors. theta energy: -15.507 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: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1065.748507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.748507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.148507 (E_RNA) where: Base-Base interactions energy: -657.434 where: short stacking energy: -297.307 Base-Backbone interact. energy: -0.420 local terms energy: -314.294627 where: bonds (distance) C4'-P energy: -62.094 bonds (distance) P-C4' energy: -53.927 flat angles C4'-P-C4' energy: -64.036 flat angles P-C4'-P energy: -38.360 tors. eta vs tors. theta energy: -95.878 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: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1052.999302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.999302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.199302 (E_RNA) where: Base-Base interactions energy: -660.992 where: short stacking energy: -280.488 Base-Backbone interact. energy: -0.772 local terms energy: -299.434773 where: bonds (distance) C4'-P energy: -50.256 bonds (distance) P-C4' energy: -54.137 flat angles C4'-P-C4' energy: -62.727 flat angles P-C4'-P energy: -46.138 tors. eta vs tors. theta energy: -86.177 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: 3, replica: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1017.107028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.107028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.107028 (E_RNA) where: Base-Base interactions energy: -646.578 where: short stacking energy: -277.957 Base-Backbone interact. energy: -2.068 local terms energy: -278.461584 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -56.506 flat angles C4'-P-C4' energy: -58.062 flat angles P-C4'-P energy: -40.432 tors. eta vs tors. theta energy: -81.694 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: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -947.481933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.481933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.481933 (E_RNA) where: Base-Base interactions energy: -599.950 where: short stacking energy: -249.129 Base-Backbone interact. energy: -0.233 local terms energy: -257.299654 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -55.446 flat angles C4'-P-C4' energy: -57.369 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -72.086 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: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -926.853461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.853461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.053461 (E_RNA) where: Base-Base interactions energy: -571.109 where: short stacking energy: -245.296 Base-Backbone interact. energy: -1.239 local terms energy: -262.705089 where: bonds (distance) C4'-P energy: -44.187 bonds (distance) P-C4' energy: -47.635 flat angles C4'-P-C4' energy: -57.616 flat angles P-C4'-P energy: -38.532 tors. eta vs tors. theta energy: -74.736 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: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -855.044587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.044587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.444587 (E_RNA) where: Base-Base interactions energy: -529.807 where: short stacking energy: -242.784 Base-Backbone interact. energy: 0.073 local terms energy: -240.710076 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -49.431 flat angles C4'-P-C4' energy: -54.713 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -64.466 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: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -788.586043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.586043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.186043 (E_RNA) where: Base-Base interactions energy: -461.760 where: short stacking energy: -193.630 Base-Backbone interact. energy: -1.035 local terms energy: -239.390577 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -58.578 flat angles P-C4'-P energy: -41.490 tors. eta vs tors. theta energy: -55.431 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: 202 Temperature: 1.250000 Total energy: -670.526942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.526942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.326942 (E_RNA) where: Base-Base interactions energy: -384.455 where: short stacking energy: -151.594 Base-Backbone interact. energy: -0.988 local terms energy: -205.884345 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -55.412 flat angles C4'-P-C4' energy: -50.149 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -29.887 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: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -625.199929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.199929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.599929 (E_RNA) where: Base-Base interactions energy: -333.610 where: short stacking energy: -139.760 Base-Backbone interact. energy: -0.877 local terms energy: -197.113009 where: bonds (distance) C4'-P energy: -53.178 bonds (distance) P-C4' energy: -37.585 flat angles C4'-P-C4' energy: -44.770 flat angles P-C4'-P energy: -38.680 tors. eta vs tors. theta energy: -22.900 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: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -630.219732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.219732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.219732 (E_RNA) where: Base-Base interactions energy: -332.452 where: short stacking energy: -146.073 Base-Backbone interact. energy: -1.439 local terms energy: -206.328773 where: bonds (distance) C4'-P energy: -48.153 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -52.176 flat angles P-C4'-P energy: -37.422 tors. eta vs tors. theta energy: -24.587 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: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1039.042501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.042501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.242501 (E_RNA) where: Base-Base interactions energy: -639.744 where: short stacking energy: -276.871 Base-Backbone interact. energy: -0.334 local terms energy: -307.163936 where: bonds (distance) C4'-P energy: -49.581 bonds (distance) P-C4' energy: -56.506 flat angles C4'-P-C4' energy: -68.178 flat angles P-C4'-P energy: -39.580 tors. eta vs tors. theta energy: -93.319 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: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1024.566186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.566186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.966186 (E_RNA) where: Base-Base interactions energy: -647.130 where: short stacking energy: -265.465 Base-Backbone interact. energy: -1.173 local terms energy: -282.663169 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -54.385 flat angles C4'-P-C4' energy: -62.416 flat angles P-C4'-P energy: -36.362 tors. eta vs tors. theta energy: -79.850 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: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1039.065329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.065329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.265329 (E_RNA) where: Base-Base interactions energy: -648.439 where: short stacking energy: -292.814 Base-Backbone interact. energy: -0.887 local terms energy: -297.939159 where: bonds (distance) C4'-P energy: -52.412 bonds (distance) P-C4' energy: -50.095 flat angles C4'-P-C4' energy: -62.524 flat angles P-C4'-P energy: -43.016 tors. eta vs tors. theta energy: -89.892 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: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -954.773102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.773102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.173102 (E_RNA) where: Base-Base interactions energy: -607.753 where: short stacking energy: -257.268 Base-Backbone interact. energy: -0.708 local terms energy: -252.711841 where: bonds (distance) C4'-P energy: -36.949 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -62.850 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -71.871 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: 5, replica: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -894.765437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.765437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.165437 (E_RNA) where: Base-Base interactions energy: -559.894 where: short stacking energy: -246.026 Base-Backbone interact. energy: 2.516 local terms energy: -243.787578 where: bonds (distance) C4'-P energy: -41.582 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -63.558 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -67.598 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: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -856.223308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.223308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.623308 (E_RNA) where: Base-Base interactions energy: -516.971 where: short stacking energy: -225.569 Base-Backbone interact. energy: -0.333 local terms energy: -245.320179 where: bonds (distance) C4'-P energy: -40.898 bonds (distance) P-C4' energy: -46.918 flat angles C4'-P-C4' energy: -53.685 flat angles P-C4'-P energy: -36.785 tors. eta vs tors. theta energy: -67.036 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: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -740.018117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.018117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.018117 (E_RNA) where: Base-Base interactions energy: -446.800 where: short stacking energy: -183.533 Base-Backbone interact. energy: -0.473 local terms energy: -202.745469 where: bonds (distance) C4'-P energy: -44.211 bonds (distance) P-C4' energy: -41.338 flat angles C4'-P-C4' energy: -47.050 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -47.870 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: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -651.502478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.502478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.702478 (E_RNA) where: Base-Base interactions energy: -341.126 where: short stacking energy: -165.546 Base-Backbone interact. energy: -0.495 local terms energy: -218.080700 where: bonds (distance) C4'-P energy: -54.601 bonds (distance) P-C4' energy: -46.870 flat angles C4'-P-C4' energy: -50.824 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -40.202 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: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -660.200715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.200715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.800715 (E_RNA) where: Base-Base interactions energy: -407.668 where: short stacking energy: -179.632 Base-Backbone interact. energy: 1.358 local terms energy: -167.490638 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -45.954 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -28.097 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: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -565.320690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.320690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.520690 (E_RNA) where: Base-Base interactions energy: -301.716 where: short stacking energy: -116.557 Base-Backbone interact. energy: 3.880 local terms energy: -175.684854 where: bonds (distance) C4'-P energy: -48.235 bonds (distance) P-C4' energy: -58.804 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -17.637 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: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1052.459878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.459878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.659878 (E_RNA) where: Base-Base interactions energy: -652.721 where: short stacking energy: -278.157 Base-Backbone interact. energy: -0.709 local terms energy: -307.229737 where: bonds (distance) C4'-P energy: -54.354 bonds (distance) P-C4' energy: -59.857 flat angles C4'-P-C4' energy: -59.346 flat angles P-C4'-P energy: -44.476 tors. eta vs tors. theta energy: -89.197 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: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1032.013902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.013902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.013902 (E_RNA) where: Base-Base interactions energy: -649.156 where: short stacking energy: -283.757 Base-Backbone interact. energy: 0.079 local terms energy: -292.936654 where: bonds (distance) C4'-P energy: -48.046 bonds (distance) P-C4' energy: -50.103 flat angles C4'-P-C4' energy: -63.197 flat angles P-C4'-P energy: -46.989 tors. eta vs tors. theta energy: -84.602 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: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1014.961038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.961038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.361038 (E_RNA) where: Base-Base interactions energy: -636.028 where: short stacking energy: -269.740 Base-Backbone interact. energy: -0.885 local terms energy: -284.447218 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -54.531 flat angles C4'-P-C4' energy: -63.536 flat angles P-C4'-P energy: -38.880 tors. eta vs tors. theta energy: -83.766 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: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -966.440591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.440591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.840591 (E_RNA) where: Base-Base interactions energy: -593.746 where: short stacking energy: -254.746 Base-Backbone interact. energy: -0.969 local terms energy: -278.125412 where: bonds (distance) C4'-P energy: -47.864 bonds (distance) P-C4' energy: -53.350 flat angles C4'-P-C4' energy: -58.071 flat angles P-C4'-P energy: -41.204 tors. eta vs tors. theta energy: -77.637 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: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -938.637742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.637742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.037742 (E_RNA) where: Base-Base interactions energy: -587.359 where: short stacking energy: -250.384 Base-Backbone interact. energy: 2.144 local terms energy: -259.822897 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -50.267 flat angles C4'-P-C4' energy: -58.444 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -76.749 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: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -837.733089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.733089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.133089 (E_RNA) where: Base-Base interactions energy: -489.035 where: short stacking energy: -217.740 Base-Backbone interact. energy: -1.681 local terms energy: -253.416861 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -57.985 flat angles C4'-P-C4' energy: -52.550 flat angles P-C4'-P energy: -36.529 tors. eta vs tors. theta energy: -64.316 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: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -761.586912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.586912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.786912 (E_RNA) where: Base-Base interactions energy: -444.348 where: short stacking energy: -199.492 Base-Backbone interact. energy: 1.472 local terms energy: -226.910687 where: bonds (distance) C4'-P energy: -46.211 bonds (distance) P-C4' energy: -59.367 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -52.029 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: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -616.470077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.470077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.670077 (E_RNA) where: Base-Base interactions energy: -325.678 where: short stacking energy: -146.614 Base-Backbone interact. energy: -0.525 local terms energy: -198.466843 where: bonds (distance) C4'-P energy: -48.092 bonds (distance) P-C4' energy: -51.494 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -40.228 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: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -666.461645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.461645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.461645 (E_RNA) where: Base-Base interactions energy: -382.161 where: short stacking energy: -160.923 Base-Backbone interact. energy: -3.293 local terms energy: -191.007273 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -55.526 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -22.225 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: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -571.317161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.317161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.517161 (E_RNA) where: Base-Base interactions energy: -294.594 where: short stacking energy: -137.322 Base-Backbone interact. energy: 0.565 local terms energy: -185.488055 where: bonds (distance) C4'-P energy: -48.233 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -19.843 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: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1051.683700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.683700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.883700 (E_RNA) where: Base-Base interactions energy: -648.227 where: short stacking energy: -286.427 Base-Backbone interact. energy: -0.825 local terms energy: -310.831508 where: bonds (distance) C4'-P energy: -56.047 bonds (distance) P-C4' energy: -52.142 flat angles C4'-P-C4' energy: -59.132 flat angles P-C4'-P energy: -44.552 tors. eta vs tors. theta energy: -98.959 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: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1030.849430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.849430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.249430 (E_RNA) where: Base-Base interactions energy: -639.396 where: short stacking energy: -277.690 Base-Backbone interact. energy: -0.206 local terms energy: -297.647432 where: bonds (distance) C4'-P energy: -56.884 bonds (distance) P-C4' energy: -49.916 flat angles C4'-P-C4' energy: -57.682 flat angles P-C4'-P energy: -47.466 tors. eta vs tors. theta energy: -85.700 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: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1027.920495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.920495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.320495 (E_RNA) where: Base-Base interactions energy: -640.184 where: short stacking energy: -282.110 Base-Backbone interact. energy: -0.369 local terms energy: -293.768238 where: bonds (distance) C4'-P energy: -56.234 bonds (distance) P-C4' energy: -50.381 flat angles C4'-P-C4' energy: -58.945 flat angles P-C4'-P energy: -43.447 tors. eta vs tors. theta energy: -84.761 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: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -973.996442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.996442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.196442 (E_RNA) where: Base-Base interactions energy: -610.987 where: short stacking energy: -252.706 Base-Backbone interact. energy: -1.372 local terms energy: -269.836774 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -52.203 flat angles C4'-P-C4' energy: -55.519 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -80.059 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: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -941.594296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.594296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.794296 (E_RNA) where: Base-Base interactions energy: -583.786 where: short stacking energy: -256.385 Base-Backbone interact. energy: -0.942 local terms energy: -265.067103 where: bonds (distance) C4'-P energy: -50.598 bonds (distance) P-C4' energy: -44.917 flat angles C4'-P-C4' energy: -56.593 flat angles P-C4'-P energy: -37.064 tors. eta vs tors. theta energy: -75.895 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: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -820.851045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.851045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.251045 (E_RNA) where: Base-Base interactions energy: -493.694 where: short stacking energy: -234.915 Base-Backbone interact. energy: 1.848 local terms energy: -235.405609 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -52.717 flat angles C4'-P-C4' energy: -56.143 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -53.197 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: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -751.941133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.941133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.941133 (E_RNA) where: Base-Base interactions energy: -441.723 where: short stacking energy: -195.623 Base-Backbone interact. energy: 2.076 local terms energy: -222.293931 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -50.485 flat angles C4'-P-C4' energy: -51.090 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -48.813 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: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -701.779225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.779225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.379225 (E_RNA) where: Base-Base interactions energy: -415.203 where: short stacking energy: -160.720 Base-Backbone interact. energy: -2.006 local terms energy: -198.169775 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -50.542 flat angles C4'-P-C4' energy: -44.980 flat angles P-C4'-P energy: -38.984 tors. eta vs tors. theta energy: -33.366 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: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -616.338686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.338686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.738686 (E_RNA) where: Base-Base interactions energy: -320.068 where: short stacking energy: -138.739 Base-Backbone interact. energy: 0.365 local terms energy: -203.035555 where: bonds (distance) C4'-P energy: -54.589 bonds (distance) P-C4' energy: -49.533 flat angles C4'-P-C4' energy: -47.376 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -27.168 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: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -595.846159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.846159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.246159 (E_RNA) where: Base-Base interactions energy: -305.302 where: short stacking energy: -142.792 Base-Backbone interact. energy: -0.390 local terms energy: -196.554438 where: bonds (distance) C4'-P energy: -49.744 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -46.624 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -23.061 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: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1036.233603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.233603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.433603 (E_RNA) where: Base-Base interactions energy: -631.313 where: short stacking energy: -274.536 Base-Backbone interact. energy: 1.724 local terms energy: -314.844063 where: bonds (distance) C4'-P energy: -57.269 bonds (distance) P-C4' energy: -61.518 flat angles C4'-P-C4' energy: -63.689 flat angles P-C4'-P energy: -41.915 tors. eta vs tors. theta energy: -90.452 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: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1036.842587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.842587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.842587 (E_RNA) where: Base-Base interactions energy: -657.792 where: short stacking energy: -282.789 Base-Backbone interact. energy: -1.321 local terms energy: -287.729602 where: bonds (distance) C4'-P energy: -55.138 bonds (distance) P-C4' energy: -58.257 flat angles C4'-P-C4' energy: -54.171 flat angles P-C4'-P energy: -38.231 tors. eta vs tors. theta energy: -81.933 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: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1025.710221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.710221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.110221 (E_RNA) where: Base-Base interactions energy: -629.819 where: short stacking energy: -275.395 Base-Backbone interact. energy: -0.639 local terms energy: -301.652044 where: bonds (distance) C4'-P energy: -52.854 bonds (distance) P-C4' energy: -58.135 flat angles C4'-P-C4' energy: -60.010 flat angles P-C4'-P energy: -39.384 tors. eta vs tors. theta energy: -91.268 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: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -972.180215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.180215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.380215 (E_RNA) where: Base-Base interactions energy: -627.493 where: short stacking energy: -268.942 Base-Backbone interact. energy: -1.264 local terms energy: -251.623177 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -52.290 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -81.265 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: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -938.726670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.726670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.126670 (E_RNA) where: Base-Base interactions energy: -585.847 where: short stacking energy: -265.692 Base-Backbone interact. energy: -0.234 local terms energy: -259.045670 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -47.358 flat angles C4'-P-C4' energy: -55.415 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -85.955 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: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -811.910948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.910948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.310948 (E_RNA) where: Base-Base interactions energy: -478.268 where: short stacking energy: -223.718 Base-Backbone interact. energy: -1.093 local terms energy: -238.950079 where: bonds (distance) C4'-P energy: -48.112 bonds (distance) P-C4' energy: -48.793 flat angles C4'-P-C4' energy: -57.977 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -55.649 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: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -752.688966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.688966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.688966 (E_RNA) where: Base-Base interactions energy: -429.890 where: short stacking energy: -192.913 Base-Backbone interact. energy: 4.871 local terms energy: -237.670031 where: bonds (distance) C4'-P energy: -54.352 bonds (distance) P-C4' energy: -49.051 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -36.139 tors. eta vs tors. theta energy: -49.967 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: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -706.111747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.111747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.711747 (E_RNA) where: Base-Base interactions energy: -419.899 where: short stacking energy: -173.960 Base-Backbone interact. energy: 0.468 local terms energy: -200.280657 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -47.569 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -36.474 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: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -592.251057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.251057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.251057 (E_RNA) where: Base-Base interactions energy: -330.920 where: short stacking energy: -148.942 Base-Backbone interact. energy: 1.242 local terms energy: -172.573691 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -27.081 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: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -611.737013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.737013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.537013 (E_RNA) where: Base-Base interactions energy: -338.157 where: short stacking energy: -138.359 Base-Backbone interact. energy: -0.946 local terms energy: -184.434297 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -37.907 flat angles C4'-P-C4' energy: -47.638 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -30.346 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: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1036.883450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.883450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.283450 (E_RNA) where: Base-Base interactions energy: -656.739 where: short stacking energy: -270.931 Base-Backbone interact. energy: -0.934 local terms energy: -285.610797 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -55.338 flat angles C4'-P-C4' energy: -64.288 flat angles P-C4'-P energy: -39.481 tors. eta vs tors. theta energy: -80.608 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: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1052.429979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.429979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.629979 (E_RNA) where: Base-Base interactions energy: -661.723 where: short stacking energy: -288.807 Base-Backbone interact. energy: -0.944 local terms energy: -297.962803 where: bonds (distance) C4'-P energy: -51.646 bonds (distance) P-C4' energy: -53.142 flat angles C4'-P-C4' energy: -57.017 flat angles P-C4'-P energy: -47.547 tors. eta vs tors. theta energy: -88.611 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: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1023.638137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.638137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.838137 (E_RNA) where: Base-Base interactions energy: -643.892 where: short stacking energy: -276.688 Base-Backbone interact. energy: -0.458 local terms energy: -287.488681 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -56.597 flat angles C4'-P-C4' energy: -62.900 flat angles P-C4'-P energy: -40.908 tors. eta vs tors. theta energy: -80.922 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: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -965.295090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.295090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.495090 (E_RNA) where: Base-Base interactions energy: -596.025 where: short stacking energy: -264.288 Base-Backbone interact. energy: -0.982 local terms energy: -276.488403 where: bonds (distance) C4'-P energy: -53.202 bonds (distance) P-C4' energy: -53.937 flat angles C4'-P-C4' energy: -57.449 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -82.356 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: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -916.570645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.570645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.570645 (E_RNA) where: Base-Base interactions energy: -559.682 where: short stacking energy: -244.406 Base-Backbone interact. energy: -0.682 local terms energy: -266.206964 where: bonds (distance) C4'-P energy: -41.584 bonds (distance) P-C4' energy: -51.011 flat angles C4'-P-C4' energy: -59.895 flat angles P-C4'-P energy: -32.690 tors. eta vs tors. theta energy: -81.027 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: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -755.068167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.068167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.468167 (E_RNA) where: Base-Base interactions energy: -411.115 where: short stacking energy: -173.666 Base-Backbone interact. energy: -1.332 local terms energy: -249.021182 where: bonds (distance) C4'-P energy: -58.061 bonds (distance) P-C4' energy: -53.917 flat angles C4'-P-C4' energy: -48.882 flat angles P-C4'-P energy: -37.524 tors. eta vs tors. theta energy: -50.636 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: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -793.694064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.694064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.894064 (E_RNA) where: Base-Base interactions energy: -466.024 where: short stacking energy: -213.945 Base-Backbone interact. energy: 0.695 local terms energy: -236.564766 where: bonds (distance) C4'-P energy: -51.822 bonds (distance) P-C4' energy: -38.518 flat angles C4'-P-C4' energy: -48.448 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -61.128 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: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -762.098037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.098037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.498037 (E_RNA) where: Base-Base interactions energy: -439.749 where: short stacking energy: -179.737 Base-Backbone interact. energy: 2.308 local terms energy: -240.057196 where: bonds (distance) C4'-P energy: -54.070 bonds (distance) P-C4' energy: -56.301 flat angles C4'-P-C4' energy: -51.695 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -43.938 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: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -626.289737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.289737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.689737 (E_RNA) where: Base-Base interactions energy: -339.422 where: short stacking energy: -151.127 Base-Backbone interact. energy: -0.314 local terms energy: -192.953087 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -42.963 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -37.195 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: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -578.288431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.288431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.488431 (E_RNA) where: Base-Base interactions energy: -300.301 where: short stacking energy: -139.758 Base-Backbone interact. energy: -1.360 local terms energy: -184.827452 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -49.876 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -34.077 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: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1054.414215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.414215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.614215 (E_RNA) where: Base-Base interactions energy: -657.705 where: short stacking energy: -284.489 Base-Backbone interact. energy: -0.175 local terms energy: -304.733478 where: bonds (distance) C4'-P energy: -58.161 bonds (distance) P-C4' energy: -51.548 flat angles C4'-P-C4' energy: -62.068 flat angles P-C4'-P energy: -43.536 tors. eta vs tors. theta energy: -89.421 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: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1019.295171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.295171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.695171 (E_RNA) where: Base-Base interactions energy: -642.174 where: short stacking energy: -281.033 Base-Backbone interact. energy: -2.018 local terms energy: -281.503499 where: bonds (distance) C4'-P energy: -53.117 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -64.820 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -84.745 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: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1021.059284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.059284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.259284 (E_RNA) where: Base-Base interactions energy: -652.503 where: short stacking energy: -271.722 Base-Backbone interact. energy: 2.638 local terms energy: -279.393453 where: bonds (distance) C4'-P energy: -49.848 bonds (distance) P-C4' energy: -54.224 flat angles C4'-P-C4' energy: -53.138 flat angles P-C4'-P energy: -40.675 tors. eta vs tors. theta energy: -81.508 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: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -969.579271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.579271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.979271 (E_RNA) where: Base-Base interactions energy: -594.849 where: short stacking energy: -247.378 Base-Backbone interact. energy: -1.337 local terms energy: -279.793408 where: bonds (distance) C4'-P energy: -50.938 bonds (distance) P-C4' energy: -56.761 flat angles C4'-P-C4' energy: -62.821 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -78.747 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: 5, replica: 6 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -936.809014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.809014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.009014 (E_RNA) where: Base-Base interactions energy: -584.687 where: short stacking energy: -241.623 Base-Backbone interact. energy: -1.189 local terms energy: -259.133300 where: bonds (distance) C4'-P energy: -47.893 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -56.880 flat angles P-C4'-P energy: -38.904 tors. eta vs tors. theta energy: -72.937 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: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -776.476632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.476632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.676632 (E_RNA) where: Base-Base interactions energy: -444.371 where: short stacking energy: -200.876 Base-Backbone interact. energy: -0.698 local terms energy: -239.607505 where: bonds (distance) C4'-P energy: -48.045 bonds (distance) P-C4' energy: -46.965 flat angles C4'-P-C4' energy: -57.431 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -55.857 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: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -800.617011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.617011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.817011 (E_RNA) where: Base-Base interactions energy: -481.027 where: short stacking energy: -218.392 Base-Backbone interact. energy: 0.090 local terms energy: -227.879928 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -48.204 flat angles C4'-P-C4' energy: -48.567 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -64.898 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: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -667.715631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.715631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.115631 (E_RNA) where: Base-Base interactions energy: -385.641 where: short stacking energy: -166.499 Base-Backbone interact. energy: -0.981 local terms energy: -196.493949 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -48.357 flat angles C4'-P-C4' energy: -55.663 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -33.897 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: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -617.469516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.469516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.469516 (E_RNA) where: Base-Base interactions energy: -329.558 where: short stacking energy: -148.629 Base-Backbone interact. energy: 0.273 local terms energy: -198.184745 where: bonds (distance) C4'-P energy: -53.470 bonds (distance) P-C4' energy: -52.364 flat angles C4'-P-C4' energy: -37.103 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -28.801 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: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -560.644328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.644328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.044328 (E_RNA) where: Base-Base interactions energy: -293.809 where: short stacking energy: -124.303 Base-Backbone interact. energy: 3.526 local terms energy: -176.760798 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -50.183 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -12.818 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: 209 Temperature: 0.900000 Total energy: -1056.984679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.984679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.184679 (E_RNA) where: Base-Base interactions energy: -657.582 where: short stacking energy: -293.907 Base-Backbone interact. energy: -1.748 local terms energy: -305.854424 where: bonds (distance) C4'-P energy: -56.250 bonds (distance) P-C4' energy: -57.563 flat angles C4'-P-C4' energy: -65.939 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -89.402 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: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1015.113028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.113028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.313028 (E_RNA) where: Base-Base interactions energy: -625.459 where: short stacking energy: -283.863 Base-Backbone interact. energy: -0.871 local terms energy: -296.983470 where: bonds (distance) C4'-P energy: -50.872 bonds (distance) P-C4' energy: -58.950 flat angles C4'-P-C4' energy: -60.983 flat angles P-C4'-P energy: -44.651 tors. eta vs tors. theta energy: -81.527 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: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1035.581841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.581841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.981841 (E_RNA) where: Base-Base interactions energy: -648.068 where: short stacking energy: -288.794 Base-Backbone interact. energy: 0.273 local terms energy: -294.186694 where: bonds (distance) C4'-P energy: -51.058 bonds (distance) P-C4' energy: -58.902 flat angles C4'-P-C4' energy: -62.768 flat angles P-C4'-P energy: -35.959 tors. eta vs tors. theta energy: -85.500 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: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -979.150262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.150262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.350262 (E_RNA) where: Base-Base interactions energy: -600.276 where: short stacking energy: -263.080 Base-Backbone interact. energy: -0.697 local terms energy: -286.377480 where: bonds (distance) C4'-P energy: -47.879 bonds (distance) P-C4' energy: -53.800 flat angles C4'-P-C4' energy: -60.009 flat angles P-C4'-P energy: -37.075 tors. eta vs tors. theta energy: -87.615 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: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -931.972244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.972244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.372244 (E_RNA) where: Base-Base interactions energy: -569.051 where: short stacking energy: -254.383 Base-Backbone interact. energy: -0.581 local terms energy: -268.740774 where: bonds (distance) C4'-P energy: -47.552 bonds (distance) P-C4' energy: -48.733 flat angles C4'-P-C4' energy: -58.584 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -83.234 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: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -815.145623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.145623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.345623 (E_RNA) where: Base-Base interactions energy: -505.496 where: short stacking energy: -211.180 Base-Backbone interact. energy: -0.473 local terms energy: -217.376064 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -50.924 flat angles C4'-P-C4' energy: -46.560 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -51.696 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: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -765.113407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.113407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.513407 (E_RNA) where: Base-Base interactions energy: -421.317 where: short stacking energy: -181.815 Base-Backbone interact. energy: -1.216 local terms energy: -248.980214 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -54.452 flat angles C4'-P-C4' energy: -54.528 flat angles P-C4'-P energy: -45.366 tors. eta vs tors. theta energy: -53.391 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: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -683.208179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.208179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.208179 (E_RNA) where: Base-Base interactions energy: -412.456 where: short stacking energy: -171.372 Base-Backbone interact. energy: -1.241 local terms energy: -179.511537 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -34.220 tors. eta vs tors. theta energy: -33.154 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: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -602.602474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.602474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.202474 (E_RNA) where: Base-Base interactions energy: -337.094 where: short stacking energy: -150.811 Base-Backbone interact. energy: 0.698 local terms energy: -179.806645 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -42.342 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -31.808 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: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -578.631891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.631891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.031891 (E_RNA) where: Base-Base interactions energy: -306.017 where: short stacking energy: -143.546 Base-Backbone interact. energy: 0.081 local terms energy: -179.096393 where: bonds (distance) C4'-P energy: -36.781 bonds (distance) P-C4' energy: -47.694 flat angles C4'-P-C4' energy: -53.733 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -31.429 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: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1037.661562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.661562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.061562 (E_RNA) where: Base-Base interactions energy: -630.168 where: short stacking energy: -283.931 Base-Backbone interact. energy: -0.135 local terms energy: -313.758772 where: bonds (distance) C4'-P energy: -54.716 bonds (distance) P-C4' energy: -54.871 flat angles C4'-P-C4' energy: -64.643 flat angles P-C4'-P energy: -53.326 tors. eta vs tors. theta energy: -86.202 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: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1047.938180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.938180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.138180 (E_RNA) where: Base-Base interactions energy: -671.092 where: short stacking energy: -289.183 Base-Backbone interact. energy: -0.745 local terms energy: -284.301322 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -56.944 flat angles C4'-P-C4' energy: -58.254 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -92.069 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: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1009.797259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.797259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.997259 (E_RNA) where: Base-Base interactions energy: -633.627 where: short stacking energy: -269.729 Base-Backbone interact. energy: -1.565 local terms energy: -282.805916 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -58.664 flat angles C4'-P-C4' energy: -57.342 flat angles P-C4'-P energy: -37.161 tors. eta vs tors. theta energy: -84.251 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: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -952.643998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.643998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.043998 (E_RNA) where: Base-Base interactions energy: -596.967 where: short stacking energy: -249.868 Base-Backbone interact. energy: -0.962 local terms energy: -261.114760 where: bonds (distance) C4'-P energy: -51.321 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -56.085 flat angles P-C4'-P energy: -36.823 tors. eta vs tors. theta energy: -73.211 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: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -926.090806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.090806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.090806 (E_RNA) where: Base-Base interactions energy: -570.921 where: short stacking energy: -252.726 Base-Backbone interact. energy: -0.513 local terms energy: -264.656781 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -62.021 flat angles C4'-P-C4' energy: -55.541 flat angles P-C4'-P energy: -43.469 tors. eta vs tors. theta energy: -67.023 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: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -838.816049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.816049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.216049 (E_RNA) where: Base-Base interactions energy: -490.578 where: short stacking energy: -232.348 Base-Backbone interact. energy: -0.347 local terms energy: -254.291047 where: bonds (distance) C4'-P energy: -50.908 bonds (distance) P-C4' energy: -61.019 flat angles C4'-P-C4' energy: -44.728 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -68.742 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: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -767.022790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.022790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.422790 (E_RNA) where: Base-Base interactions energy: -447.502 where: short stacking energy: -192.409 Base-Backbone interact. energy: -0.380 local terms energy: -225.540393 where: bonds (distance) C4'-P energy: -47.818 bonds (distance) P-C4' energy: -54.483 flat angles C4'-P-C4' energy: -49.128 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -42.414 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: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -703.157423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.157423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.957423 (E_RNA) where: Base-Base interactions energy: -409.447 where: short stacking energy: -179.541 Base-Backbone interact. energy: 0.185 local terms energy: -205.695133 where: bonds (distance) C4'-P energy: -56.005 bonds (distance) P-C4' energy: -40.002 flat angles C4'-P-C4' energy: -47.363 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -37.259 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: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -620.618140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.618140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.818140 (E_RNA) where: Base-Base interactions energy: -351.728 where: short stacking energy: -149.805 Base-Backbone interact. energy: -1.211 local terms energy: -175.878391 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -41.063 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -31.865 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: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -587.427112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.427112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.627112 (E_RNA) where: Base-Base interactions energy: -310.700 where: short stacking energy: -127.991 Base-Backbone interact. energy: -0.474 local terms energy: -193.453175 where: bonds (distance) C4'-P energy: -42.869 bonds (distance) P-C4' energy: -51.517 flat angles C4'-P-C4' energy: -48.075 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -22.351 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: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1042.873954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.873954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.273954 (E_RNA) where: Base-Base interactions energy: -632.924 where: short stacking energy: -301.219 Base-Backbone interact. energy: -3.076 local terms energy: -313.274161 where: bonds (distance) C4'-P energy: -51.445 bonds (distance) P-C4' energy: -56.665 flat angles C4'-P-C4' energy: -63.031 flat angles P-C4'-P energy: -49.649 tors. eta vs tors. theta energy: -92.484 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: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1056.028985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.028985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.028985 (E_RNA) where: Base-Base interactions energy: -670.521 where: short stacking energy: -297.909 Base-Backbone interact. energy: -0.125 local terms energy: -295.382744 where: bonds (distance) C4'-P energy: -54.270 bonds (distance) P-C4' energy: -50.654 flat angles C4'-P-C4' energy: -58.866 flat angles P-C4'-P energy: -40.713 tors. eta vs tors. theta energy: -90.879 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: 211 Temperature: 1.000000 Total energy: -1015.046219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.046219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.446219 (E_RNA) where: Base-Base interactions energy: -642.426 where: short stacking energy: -277.543 Base-Backbone interact. energy: -1.754 local terms energy: -277.266570 where: bonds (distance) C4'-P energy: -47.886 bonds (distance) P-C4' energy: -51.615 flat angles C4'-P-C4' energy: -55.162 flat angles P-C4'-P energy: -40.861 tors. eta vs tors. theta energy: -81.743 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: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -984.389309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.389309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.189309 (E_RNA) where: Base-Base interactions energy: -619.882 where: short stacking energy: -265.153 Base-Backbone interact. energy: -0.929 local terms energy: -275.378590 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -55.164 flat angles C4'-P-C4' energy: -55.101 flat angles P-C4'-P energy: -39.074 tors. eta vs tors. theta energy: -83.533 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: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -935.853661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.853661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.253661 (E_RNA) where: Base-Base interactions energy: -577.785 where: short stacking energy: -230.012 Base-Backbone interact. energy: -1.884 local terms energy: -262.585545 where: bonds (distance) C4'-P energy: -50.795 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -61.505 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -73.597 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: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -823.062982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.062982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.462982 (E_RNA) where: Base-Base interactions energy: -487.363 where: short stacking energy: -212.570 Base-Backbone interact. energy: -0.656 local terms energy: -241.443603 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -47.319 flat angles C4'-P-C4' energy: -49.942 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -65.856 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: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -818.292889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.292889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.692889 (E_RNA) where: Base-Base interactions energy: -491.914 where: short stacking energy: -212.205 Base-Backbone interact. energy: -0.485 local terms energy: -232.293918 where: bonds (distance) C4'-P energy: -41.421 bonds (distance) P-C4' energy: -51.382 flat angles C4'-P-C4' energy: -51.075 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -57.622 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: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -729.160997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.160997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.960997 (E_RNA) where: Base-Base interactions energy: -437.304 where: short stacking energy: -176.772 Base-Backbone interact. energy: 2.642 local terms energy: -206.298152 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -52.460 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -40.281 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: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -605.729307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.729307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.729307 (E_RNA) where: Base-Base interactions energy: -313.373 where: short stacking energy: -153.471 Base-Backbone interact. energy: -0.718 local terms energy: -201.638398 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -48.310 flat angles C4'-P-C4' energy: -46.308 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -41.230 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: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -559.935502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.935502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.135502 (E_RNA) where: Base-Base interactions energy: -295.646 where: short stacking energy: -127.533 Base-Backbone interact. energy: 0.470 local terms energy: -172.959344 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -50.740 flat angles C4'-P-C4' energy: -41.005 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -18.998 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: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1071.540882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.540882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.940882 (E_RNA) where: Base-Base interactions energy: -671.931 where: short stacking energy: -290.369 Base-Backbone interact. energy: -3.716 local terms energy: -302.293625 where: bonds (distance) C4'-P energy: -51.003 bonds (distance) P-C4' energy: -55.294 flat angles C4'-P-C4' energy: -60.358 flat angles P-C4'-P energy: -45.314 tors. eta vs tors. theta energy: -90.325 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: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1029.210562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.210562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.410562 (E_RNA) where: Base-Base interactions energy: -634.522 where: short stacking energy: -293.043 Base-Backbone interact. energy: -1.498 local terms energy: -301.390103 where: bonds (distance) C4'-P energy: -54.316 bonds (distance) P-C4' energy: -57.781 flat angles C4'-P-C4' energy: -60.381 flat angles P-C4'-P energy: -39.364 tors. eta vs tors. theta energy: -89.549 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: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1018.462479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.462479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.862479 (E_RNA) where: Base-Base interactions energy: -635.997 where: short stacking energy: -280.014 Base-Backbone interact. energy: -0.357 local terms energy: -288.508902 where: bonds (distance) C4'-P energy: -47.917 bonds (distance) P-C4' energy: -51.078 flat angles C4'-P-C4' energy: -56.758 flat angles P-C4'-P energy: -41.544 tors. eta vs tors. theta energy: -91.213 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: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -979.221608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.221608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.621608 (E_RNA) where: Base-Base interactions energy: -599.705 where: short stacking energy: -232.269 Base-Backbone interact. energy: -0.352 local terms energy: -285.564262 where: bonds (distance) C4'-P energy: -52.620 bonds (distance) P-C4' energy: -55.689 flat angles C4'-P-C4' energy: -58.109 flat angles P-C4'-P energy: -40.805 tors. eta vs tors. theta energy: -78.341 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: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -930.898440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.898440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.298440 (E_RNA) where: Base-Base interactions energy: -572.783 where: short stacking energy: -249.966 Base-Backbone interact. energy: -0.338 local terms energy: -264.177450 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -51.194 flat angles C4'-P-C4' energy: -60.375 flat angles P-C4'-P energy: -38.966 tors. eta vs tors. theta energy: -74.616 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: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -816.098089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.098089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.298089 (E_RNA) where: Base-Base interactions energy: -491.548 where: short stacking energy: -212.904 Base-Backbone interact. energy: -0.466 local terms energy: -232.284161 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -49.186 flat angles C4'-P-C4' energy: -53.487 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -60.004 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: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -808.692204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.692204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.892204 (E_RNA) where: Base-Base interactions energy: -485.651 where: short stacking energy: -206.922 Base-Backbone interact. energy: -1.003 local terms energy: -230.238796 where: bonds (distance) C4'-P energy: -41.565 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -52.295 flat angles P-C4'-P energy: -35.953 tors. eta vs tors. theta energy: -57.065 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: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -710.578433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.578433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.978433 (E_RNA) where: Base-Base interactions energy: -420.562 where: short stacking energy: -177.076 Base-Backbone interact. energy: 1.118 local terms energy: -197.534469 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -50.484 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -36.999 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: 212 Temperature: 1.300000 Total energy: -600.812229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.812229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.012229 (E_RNA) where: Base-Base interactions energy: -311.519 where: short stacking energy: -143.801 Base-Backbone interact. energy: 2.801 local terms energy: -200.294372 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -52.686 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -37.897 tors. eta vs tors. theta energy: -22.257 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: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -571.150057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.150057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.150057 (E_RNA) where: Base-Base interactions energy: -310.544 where: short stacking energy: -139.782 Base-Backbone interact. energy: 0.161 local terms energy: -170.767741 where: bonds (distance) C4'-P energy: -40.949 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -41.808 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -26.571 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: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1066.970050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.970050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.370050 (E_RNA) where: Base-Base interactions energy: -688.812 where: short stacking energy: -292.456 Base-Backbone interact. energy: -0.586 local terms energy: -283.971674 where: bonds (distance) C4'-P energy: -50.963 bonds (distance) P-C4' energy: -42.423 flat angles C4'-P-C4' energy: -61.578 flat angles P-C4'-P energy: -42.199 tors. eta vs tors. theta energy: -86.809 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: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1032.008470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.008470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.208470 (E_RNA) where: Base-Base interactions energy: -649.642 where: short stacking energy: -279.256 Base-Backbone interact. energy: -0.260 local terms energy: -290.306542 where: bonds (distance) C4'-P energy: -48.015 bonds (distance) P-C4' energy: -52.973 flat angles C4'-P-C4' energy: -64.232 flat angles P-C4'-P energy: -39.025 tors. eta vs tors. theta energy: -86.061 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: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1005.264451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.264451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.664451 (E_RNA) where: Base-Base interactions energy: -625.254 where: short stacking energy: -269.886 Base-Backbone interact. energy: -0.561 local terms energy: -285.850112 where: bonds (distance) C4'-P energy: -46.135 bonds (distance) P-C4' energy: -56.866 flat angles C4'-P-C4' energy: -53.711 flat angles P-C4'-P energy: -38.146 tors. eta vs tors. theta energy: -90.992 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: 4, replica: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1006.039004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.039004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.439004 (E_RNA) where: Base-Base interactions energy: -615.517 where: short stacking energy: -279.523 Base-Backbone interact. energy: -1.107 local terms energy: -295.814718 where: bonds (distance) C4'-P energy: -54.739 bonds (distance) P-C4' energy: -51.082 flat angles C4'-P-C4' energy: -60.072 flat angles P-C4'-P energy: -42.238 tors. eta vs tors. theta energy: -87.684 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: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -911.109417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.109417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.309417 (E_RNA) where: Base-Base interactions energy: -576.987 where: short stacking energy: -235.072 Base-Backbone interact. energy: 2.230 local terms energy: -244.552729 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -57.120 flat angles P-C4'-P energy: -37.768 tors. eta vs tors. theta energy: -68.222 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: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -828.226541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.226541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.626541 (E_RNA) where: Base-Base interactions energy: -492.791 where: short stacking energy: -223.401 Base-Backbone interact. energy: -0.131 local terms energy: -241.703745 where: bonds (distance) C4'-P energy: -31.842 bonds (distance) P-C4' energy: -50.023 flat angles C4'-P-C4' energy: -55.021 flat angles P-C4'-P energy: -37.761 tors. eta vs tors. theta energy: -67.056 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: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -799.321471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.321471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.521471 (E_RNA) where: Base-Base interactions energy: -487.502 where: short stacking energy: -201.450 Base-Backbone interact. energy: -0.875 local terms energy: -219.144681 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -52.455 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -58.826 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: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -742.890646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.890646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.890646 (E_RNA) where: Base-Base interactions energy: -447.180 where: short stacking energy: -192.714 Base-Backbone interact. energy: -1.680 local terms energy: -204.030895 where: bonds (distance) C4'-P energy: -34.714 bonds (distance) P-C4' energy: -49.511 flat angles C4'-P-C4' energy: -48.938 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -44.086 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: 213 Temperature: 1.300000 Total energy: -589.396420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.396420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.796420 (E_RNA) where: Base-Base interactions energy: -307.293 where: short stacking energy: -144.465 Base-Backbone interact. energy: 1.162 local terms energy: -189.665586 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -44.276 flat angles C4'-P-C4' energy: -48.412 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -25.451 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: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -581.517582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.517582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.517582 (E_RNA) where: Base-Base interactions energy: -296.400 where: short stacking energy: -139.994 Base-Backbone interact. energy: 0.027 local terms energy: -195.144428 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -51.688 flat angles C4'-P-C4' energy: -47.846 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -27.787 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: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1055.540637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.540637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.940637 (E_RNA) where: Base-Base interactions energy: -660.653 where: short stacking energy: -284.330 Base-Backbone interact. energy: -0.950 local terms energy: -300.338140 where: bonds (distance) C4'-P energy: -47.586 bonds (distance) P-C4' energy: -53.608 flat angles C4'-P-C4' energy: -62.279 flat angles P-C4'-P energy: -45.565 tors. eta vs tors. theta energy: -91.300 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: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1019.108893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.108893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.508893 (E_RNA) where: Base-Base interactions energy: -636.549 where: short stacking energy: -270.457 Base-Backbone interact. energy: -0.697 local terms energy: -288.263366 where: bonds (distance) C4'-P energy: -52.031 bonds (distance) P-C4' energy: -53.148 flat angles C4'-P-C4' energy: -57.085 flat angles P-C4'-P energy: -41.625 tors. eta vs tors. theta energy: -84.374 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: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1020.010500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.010500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.610500 (E_RNA) where: Base-Base interactions energy: -645.605 where: short stacking energy: -275.764 Base-Backbone interact. energy: -1.265 local terms energy: -286.741115 where: bonds (distance) C4'-P energy: -50.154 bonds (distance) P-C4' energy: -50.566 flat angles C4'-P-C4' energy: -60.571 flat angles P-C4'-P energy: -43.275 tors. eta vs tors. theta energy: -82.175 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: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -992.828044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.828044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.028044 (E_RNA) where: Base-Base interactions energy: -625.590 where: short stacking energy: -269.224 Base-Backbone interact. energy: 1.702 local terms energy: -277.139908 where: bonds (distance) C4'-P energy: -45.884 bonds (distance) P-C4' energy: -50.538 flat angles C4'-P-C4' energy: -55.843 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -89.324 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: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -940.869796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.869796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.669796 (E_RNA) where: Base-Base interactions energy: -584.546 where: short stacking energy: -261.796 Base-Backbone interact. energy: -0.209 local terms energy: -267.914520 where: bonds (distance) C4'-P energy: -55.470 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -51.346 flat angles P-C4'-P energy: -38.967 tors. eta vs tors. theta energy: -76.731 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: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -825.127553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.127553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.127553 (E_RNA) where: Base-Base interactions energy: -483.365 where: short stacking energy: -223.608 Base-Backbone interact. energy: -1.127 local terms energy: -250.636442 where: bonds (distance) C4'-P energy: -45.374 bonds (distance) P-C4' energy: -51.134 flat angles C4'-P-C4' energy: -56.854 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -70.527 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: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -813.722955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.722955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.722955 (E_RNA) where: Base-Base interactions energy: -480.384 where: short stacking energy: -214.067 Base-Backbone interact. energy: 2.935 local terms energy: -246.274413 where: bonds (distance) C4'-P energy: -42.393 bonds (distance) P-C4' energy: -50.933 flat angles C4'-P-C4' energy: -53.699 flat angles P-C4'-P energy: -40.673 tors. eta vs tors. theta energy: -58.577 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: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -706.635851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.635851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.835851 (E_RNA) where: Base-Base interactions energy: -429.595 where: short stacking energy: -149.470 Base-Backbone interact. energy: 1.199 local terms energy: -186.439314 where: bonds (distance) C4'-P energy: -41.310 bonds (distance) P-C4' energy: -49.152 flat angles C4'-P-C4' energy: -49.299 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -25.314 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: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -586.424560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.424560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.824560 (E_RNA) where: Base-Base interactions energy: -295.503 where: short stacking energy: -134.886 Base-Backbone interact. energy: 2.802 local terms energy: -200.123864 where: bonds (distance) C4'-P energy: -53.110 bonds (distance) P-C4' energy: -51.914 flat angles C4'-P-C4' energy: -39.065 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -26.891 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: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -579.680240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.680240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.880240 (E_RNA) where: Base-Base interactions energy: -302.784 where: short stacking energy: -134.212 Base-Backbone interact. energy: 0.051 local terms energy: -185.147215 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -47.656 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -20.802 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: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1049.423501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.423501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.823501 (E_RNA) where: Base-Base interactions energy: -662.534 where: short stacking energy: -286.740 Base-Backbone interact. energy: -1.269 local terms energy: -292.020710 where: bonds (distance) C4'-P energy: -49.909 bonds (distance) P-C4' energy: -57.550 flat angles C4'-P-C4' energy: -63.478 flat angles P-C4'-P energy: -37.249 tors. eta vs tors. theta energy: -83.836 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: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1030.826233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.826233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.226233 (E_RNA) where: Base-Base interactions energy: -649.076 where: short stacking energy: -287.243 Base-Backbone interact. energy: 0.095 local terms energy: -288.244732 where: bonds (distance) C4'-P energy: -42.419 bonds (distance) P-C4' energy: -51.910 flat angles C4'-P-C4' energy: -54.845 flat angles P-C4'-P energy: -45.538 tors. eta vs tors. theta energy: -93.532 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: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1014.086312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.086312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.486312 (E_RNA) where: Base-Base interactions energy: -639.338 where: short stacking energy: -271.698 Base-Backbone interact. energy: 0.508 local terms energy: -281.656608 where: bonds (distance) C4'-P energy: -50.631 bonds (distance) P-C4' energy: -53.725 flat angles C4'-P-C4' energy: -59.286 flat angles P-C4'-P energy: -40.649 tors. eta vs tors. theta energy: -77.364 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: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -985.570143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.570143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.970143 (E_RNA) where: Base-Base interactions energy: -612.360 where: short stacking energy: -278.185 Base-Backbone interact. energy: 0.245 local terms energy: -279.855296 where: bonds (distance) C4'-P energy: -46.074 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -60.907 flat angles P-C4'-P energy: -42.241 tors. eta vs tors. theta energy: -85.920 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: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -921.750443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.750443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.550443 (E_RNA) where: Base-Base interactions energy: -571.843 where: short stacking energy: -243.413 Base-Backbone interact. energy: 2.538 local terms energy: -264.245719 where: bonds (distance) C4'-P energy: -47.050 bonds (distance) P-C4' energy: -55.766 flat angles C4'-P-C4' energy: -58.478 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -73.600 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: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -837.167472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.167472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.167472 (E_RNA) where: Base-Base interactions energy: -521.090 where: short stacking energy: -200.570 Base-Backbone interact. energy: -1.092 local terms energy: -224.985483 where: bonds (distance) C4'-P energy: -50.342 bonds (distance) P-C4' energy: -49.798 flat angles C4'-P-C4' energy: -49.838 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -48.505 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: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -787.637313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.637313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.037313 (E_RNA) where: Base-Base interactions energy: -467.479 where: short stacking energy: -205.074 Base-Backbone interact. energy: -1.291 local terms energy: -225.267430 where: bonds (distance) C4'-P energy: -38.202 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -58.933 flat angles P-C4'-P energy: -42.360 tors. eta vs tors. theta energy: -53.466 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: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -700.501185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.501185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.901185 (E_RNA) where: Base-Base interactions energy: -415.015 where: short stacking energy: -178.170 Base-Backbone interact. energy: 3.545 local terms energy: -195.430963 where: bonds (distance) C4'-P energy: -39.750 bonds (distance) P-C4' energy: -51.985 flat angles C4'-P-C4' energy: -46.600 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -30.155 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: 215 Temperature: 1.300000 Total energy: -655.429186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.429186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.629186 (E_RNA) where: Base-Base interactions energy: -386.643 where: short stacking energy: -160.165 Base-Backbone interact. energy: -0.888 local terms energy: -176.097888 where: bonds (distance) C4'-P energy: -33.605 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -54.114 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -28.218 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: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -599.144879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.144879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.144879 (E_RNA) where: Base-Base interactions energy: -316.466 where: short stacking energy: -144.682 Base-Backbone interact. energy: -1.358 local terms energy: -191.321514 where: bonds (distance) C4'-P energy: -39.687 bonds (distance) P-C4' energy: -52.916 flat angles C4'-P-C4' energy: -47.999 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -25.740 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: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1061.779722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.779722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.179722 (E_RNA) where: Base-Base interactions energy: -657.071 where: short stacking energy: -283.646 Base-Backbone interact. energy: 0.232 local terms energy: -311.340911 where: bonds (distance) C4'-P energy: -60.401 bonds (distance) P-C4' energy: -58.132 flat angles C4'-P-C4' energy: -63.581 flat angles P-C4'-P energy: -39.835 tors. eta vs tors. theta energy: -89.391 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: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1038.009896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.009896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.409896 (E_RNA) where: Base-Base interactions energy: -654.917 where: short stacking energy: -283.035 Base-Backbone interact. energy: -0.818 local terms energy: -288.675532 where: bonds (distance) C4'-P energy: -50.528 bonds (distance) P-C4' energy: -54.856 flat angles C4'-P-C4' energy: -56.866 flat angles P-C4'-P energy: -40.910 tors. eta vs tors. theta energy: -85.516 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: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -994.030795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.030795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.230795 (E_RNA) where: Base-Base interactions energy: -611.571 where: short stacking energy: -262.897 Base-Backbone interact. energy: -0.661 local terms energy: -289.998477 where: bonds (distance) C4'-P energy: -51.482 bonds (distance) P-C4' energy: -57.311 flat angles C4'-P-C4' energy: -55.532 flat angles P-C4'-P energy: -42.145 tors. eta vs tors. theta energy: -83.529 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: 4, replica: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -978.149545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.149545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.549545 (E_RNA) where: Base-Base interactions energy: -617.829 where: short stacking energy: -257.315 Base-Backbone interact. energy: -0.223 local terms energy: -266.497432 where: bonds (distance) C4'-P energy: -46.000 bonds (distance) P-C4' energy: -52.964 flat angles C4'-P-C4' energy: -56.982 flat angles P-C4'-P energy: -36.977 tors. eta vs tors. theta energy: -73.574 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: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -995.584242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.584242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.784242 (E_RNA) where: Base-Base interactions energy: -613.721 where: short stacking energy: -277.242 Base-Backbone interact. energy: -0.999 local terms energy: -289.064291 where: bonds (distance) C4'-P energy: -52.340 bonds (distance) P-C4' energy: -56.483 flat angles C4'-P-C4' energy: -56.900 flat angles P-C4'-P energy: -39.228 tors. eta vs tors. theta energy: -84.113 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: 6, replica: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -870.018778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.018778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.218778 (E_RNA) where: Base-Base interactions energy: -525.794 where: short stacking energy: -218.377 Base-Backbone interact. energy: -1.190 local terms energy: -251.234481 where: bonds (distance) C4'-P energy: -48.117 bonds (distance) P-C4' energy: -56.273 flat angles C4'-P-C4' energy: -55.805 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -60.324 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: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -756.680996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.680996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.080996 (E_RNA) where: Base-Base interactions energy: -423.329 where: short stacking energy: -191.410 Base-Backbone interact. energy: -0.835 local terms energy: -238.916643 where: bonds (distance) C4'-P energy: -45.862 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -46.806 flat angles P-C4'-P energy: -41.040 tors. eta vs tors. theta energy: -58.619 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: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -710.401231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.401231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.601231 (E_RNA) where: Base-Base interactions energy: -420.068 where: short stacking energy: -171.571 Base-Backbone interact. energy: -1.485 local terms energy: -197.048338 where: bonds (distance) C4'-P energy: -52.102 bonds (distance) P-C4' energy: -40.132 flat angles C4'-P-C4' energy: -53.559 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -27.616 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: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -613.866404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.866404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.066404 (E_RNA) where: Base-Base interactions energy: -323.309 where: short stacking energy: -146.126 Base-Backbone interact. energy: 2.887 local terms energy: -201.644449 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -53.291 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -35.419 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: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -561.630409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.630409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.830409 (E_RNA) where: Base-Base interactions energy: -297.569 where: short stacking energy: -115.420 Base-Backbone interact. energy: -0.703 local terms energy: -171.558431 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -59.989 flat angles C4'-P-C4' energy: -39.970 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -10.770 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: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1068.839689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.839689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.239689 (E_RNA) where: Base-Base interactions energy: -662.977 where: short stacking energy: -272.828 Base-Backbone interact. energy: -1.153 local terms energy: -311.108878 where: bonds (distance) C4'-P energy: -56.757 bonds (distance) P-C4' energy: -61.288 flat angles C4'-P-C4' energy: -64.389 flat angles P-C4'-P energy: -40.381 tors. eta vs tors. theta energy: -88.294 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: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1031.491405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.491405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.891405 (E_RNA) where: Base-Base interactions energy: -644.309 where: short stacking energy: -270.452 Base-Backbone interact. energy: -0.635 local terms energy: -292.946975 where: bonds (distance) C4'-P energy: -56.130 bonds (distance) P-C4' energy: -51.756 flat angles C4'-P-C4' energy: -56.071 flat angles P-C4'-P energy: -40.996 tors. eta vs tors. theta energy: -87.994 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: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -972.930229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.930229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.330229 (E_RNA) where: Base-Base interactions energy: -599.712 where: short stacking energy: -272.421 Base-Backbone interact. energy: -1.287 local terms energy: -278.331280 where: bonds (distance) C4'-P energy: -51.655 bonds (distance) P-C4' energy: -49.578 flat angles C4'-P-C4' energy: -53.838 flat angles P-C4'-P energy: -41.513 tors. eta vs tors. theta energy: -81.747 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: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -973.790986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.790986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.990986 (E_RNA) where: Base-Base interactions energy: -616.593 where: short stacking energy: -267.420 Base-Backbone interact. energy: -0.310 local terms energy: -265.087800 where: bonds (distance) C4'-P energy: -52.723 bonds (distance) P-C4' energy: -35.369 flat angles C4'-P-C4' energy: -60.329 flat angles P-C4'-P energy: -41.013 tors. eta vs tors. theta energy: -75.654 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: 5, replica: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -940.176469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.176469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.176469 (E_RNA) where: Base-Base interactions energy: -577.431 where: short stacking energy: -238.614 Base-Backbone interact. energy: -1.260 local terms energy: -271.485446 where: bonds (distance) C4'-P energy: -51.565 bonds (distance) P-C4' energy: -50.794 flat angles C4'-P-C4' energy: -57.840 flat angles P-C4'-P energy: -38.379 tors. eta vs tors. theta energy: -72.908 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: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -808.579148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.579148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.779148 (E_RNA) where: Base-Base interactions energy: -486.176 where: short stacking energy: -208.565 Base-Backbone interact. energy: 1.026 local terms energy: -231.628164 where: bonds (distance) C4'-P energy: -46.704 bonds (distance) P-C4' energy: -50.154 flat angles C4'-P-C4' energy: -51.044 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -59.539 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: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -812.746531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.746531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.946531 (E_RNA) where: Base-Base interactions energy: -479.652 where: short stacking energy: -206.800 Base-Backbone interact. energy: -0.808 local terms energy: -240.487192 where: bonds (distance) C4'-P energy: -40.015 bonds (distance) P-C4' energy: -48.779 flat angles C4'-P-C4' energy: -55.311 flat angles P-C4'-P energy: -38.157 tors. eta vs tors. theta energy: -58.226 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: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -672.392854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.392854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.792854 (E_RNA) where: Base-Base interactions energy: -398.115 where: short stacking energy: -154.449 Base-Backbone interact. energy: -0.955 local terms energy: -188.722034 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -48.703 flat angles P-C4'-P energy: -40.221 tors. eta vs tors. theta energy: -29.372 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: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -617.953384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.953384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.153384 (E_RNA) where: Base-Base interactions energy: -328.571 where: short stacking energy: -142.519 Base-Backbone interact. energy: 2.758 local terms energy: -200.340541 where: bonds (distance) C4'-P energy: -48.449 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -46.926 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -32.092 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: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -607.453115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.453115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.653115 (E_RNA) where: Base-Base interactions energy: -326.772 where: short stacking energy: -159.011 Base-Backbone interact. energy: 1.217 local terms energy: -190.098673 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -45.315 flat angles C4'-P-C4' energy: -45.012 flat angles P-C4'-P energy: -31.243 tors. eta vs tors. theta energy: -31.147 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: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1073.510101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.510101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.910101 (E_RNA) where: Base-Base interactions energy: -681.028 where: short stacking energy: -286.974 Base-Backbone interact. energy: -1.682 local terms energy: -297.200619 where: bonds (distance) C4'-P energy: -52.094 bonds (distance) P-C4' energy: -59.177 flat angles C4'-P-C4' energy: -62.532 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -88.981 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: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1024.349667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.349667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.549667 (E_RNA) where: Base-Base interactions energy: -633.011 where: short stacking energy: -275.137 Base-Backbone interact. energy: -0.221 local terms energy: -299.317887 where: bonds (distance) C4'-P energy: -55.241 bonds (distance) P-C4' energy: -63.377 flat angles C4'-P-C4' energy: -55.432 flat angles P-C4'-P energy: -41.517 tors. eta vs tors. theta energy: -83.751 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: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -974.515242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.515242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.715242 (E_RNA) where: Base-Base interactions energy: -604.841 where: short stacking energy: -261.476 Base-Backbone interact. energy: -0.485 local terms energy: -277.388905 where: bonds (distance) C4'-P energy: -47.560 bonds (distance) P-C4' energy: -51.032 flat angles C4'-P-C4' energy: -59.746 flat angles P-C4'-P energy: -41.704 tors. eta vs tors. theta energy: -77.347 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: 4, replica: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -946.505636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.505636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.705636 (E_RNA) where: Base-Base interactions energy: -570.215 where: short stacking energy: -255.107 Base-Backbone interact. energy: -1.252 local terms energy: -283.238303 where: bonds (distance) C4'-P energy: -51.216 bonds (distance) P-C4' energy: -46.724 flat angles C4'-P-C4' energy: -61.519 flat angles P-C4'-P energy: -44.052 tors. eta vs tors. theta energy: -79.727 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: 5, replica: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -962.346494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.346494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.746494 (E_RNA) where: Base-Base interactions energy: -596.297 where: short stacking energy: -254.138 Base-Backbone interact. energy: -1.214 local terms energy: -271.235687 where: bonds (distance) C4'-P energy: -53.826 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -56.645 flat angles P-C4'-P energy: -38.516 tors. eta vs tors. theta energy: -77.607 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: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -790.522883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.522883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.722883 (E_RNA) where: Base-Base interactions energy: -455.048 where: short stacking energy: -188.613 Base-Backbone interact. energy: -1.460 local terms energy: -242.213987 where: bonds (distance) C4'-P energy: -48.563 bonds (distance) P-C4' energy: -57.067 flat angles C4'-P-C4' energy: -51.406 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -56.289 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: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -829.456496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.456496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.656496 (E_RNA) where: Base-Base interactions energy: -507.862 where: short stacking energy: -221.737 Base-Backbone interact. energy: -0.745 local terms energy: -229.049383 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -52.335 flat angles P-C4'-P energy: -36.098 tors. eta vs tors. theta energy: -57.847 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: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -686.556096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.556096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.556096 (E_RNA) where: Base-Base interactions energy: -402.397 where: short stacking energy: -160.926 Base-Backbone interact. energy: 0.975 local terms energy: -195.134033 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -46.936 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -28.489 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: 218 Temperature: 1.300000 Total energy: -645.513189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.513189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.313189 (E_RNA) where: Base-Base interactions energy: -365.205 where: short stacking energy: -165.774 Base-Backbone interact. energy: 0.780 local terms energy: -192.889000 where: bonds (distance) C4'-P energy: -39.259 bonds (distance) P-C4' energy: -44.885 flat angles C4'-P-C4' energy: -46.286 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -44.144 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: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -552.366145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.366145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.766145 (E_RNA) where: Base-Base interactions energy: -298.063 where: short stacking energy: -125.732 Base-Backbone interact. energy: 1.216 local terms energy: -161.919714 where: bonds (distance) C4'-P energy: -41.115 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -37.646 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -16.522 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: 219 Temperature: 0.900000 Total energy: -1078.364273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.364273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.564273 (E_RNA) where: Base-Base interactions energy: -671.482 where: short stacking energy: -295.433 Base-Backbone interact. energy: -0.675 local terms energy: -314.407582 where: bonds (distance) C4'-P energy: -56.863 bonds (distance) P-C4' energy: -58.113 flat angles C4'-P-C4' energy: -68.228 flat angles P-C4'-P energy: -38.773 tors. eta vs tors. theta energy: -92.431 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: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1010.848063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.848063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.048063 (E_RNA) where: Base-Base interactions energy: -623.516 where: short stacking energy: -279.379 Base-Backbone interact. energy: -2.087 local terms energy: -293.445082 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -57.806 flat angles C4'-P-C4' energy: -64.370 flat angles P-C4'-P energy: -41.043 tors. eta vs tors. theta energy: -88.186 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: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1020.577735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.577735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.377735 (E_RNA) where: Base-Base interactions energy: -640.061 where: short stacking energy: -280.924 Base-Backbone interact. energy: -0.177 local terms energy: -292.139563 where: bonds (distance) C4'-P energy: -56.374 bonds (distance) P-C4' energy: -57.523 flat angles C4'-P-C4' energy: -53.526 flat angles P-C4'-P energy: -39.869 tors. eta vs tors. theta energy: -84.848 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: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -969.954027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.954027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.154027 (E_RNA) where: Base-Base interactions energy: -595.364 where: short stacking energy: -256.976 Base-Backbone interact. energy: -1.639 local terms energy: -281.151381 where: bonds (distance) C4'-P energy: -51.365 bonds (distance) P-C4' energy: -49.183 flat angles C4'-P-C4' energy: -64.456 flat angles P-C4'-P energy: -39.660 tors. eta vs tors. theta energy: -76.487 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: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -952.939727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.939727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.339727 (E_RNA) where: Base-Base interactions energy: -589.296 where: short stacking energy: -259.772 Base-Backbone interact. energy: 0.334 local terms energy: -270.377236 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -53.505 flat angles C4'-P-C4' energy: -60.010 flat angles P-C4'-P energy: -33.307 tors. eta vs tors. theta energy: -84.072 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: 6, replica: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -833.824061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.824061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.224061 (E_RNA) where: Base-Base interactions energy: -497.367 where: short stacking energy: -211.299 Base-Backbone interact. energy: -1.265 local terms energy: -241.591623 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -49.479 flat angles C4'-P-C4' energy: -61.058 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -53.699 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: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -795.026290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.026290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.426290 (E_RNA) where: Base-Base interactions energy: -471.159 where: short stacking energy: -214.307 Base-Backbone interact. energy: -0.972 local terms energy: -229.295059 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -52.736 flat angles C4'-P-C4' energy: -43.347 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -61.657 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: 219 Temperature: 1.250000 Total energy: -707.573615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.573615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.773615 (E_RNA) where: Base-Base interactions energy: -398.751 where: short stacking energy: -182.833 Base-Backbone interact. energy: -2.324 local terms energy: -214.698429 where: bonds (distance) C4'-P energy: -44.553 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -46.136 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -49.551 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: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -697.313708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.313708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.313708 (E_RNA) where: Base-Base interactions energy: -427.500 where: short stacking energy: -172.423 Base-Backbone interact. energy: -0.826 local terms energy: -178.987456 where: bonds (distance) C4'-P energy: -37.019 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -38.690 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: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -542.437884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.437884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.637884 (E_RNA) where: Base-Base interactions energy: -286.067 where: short stacking energy: -119.176 Base-Backbone interact. energy: -2.267 local terms energy: -162.303724 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -40.830 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -8.178 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: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1073.972224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.972224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.372224 (E_RNA) where: Base-Base interactions energy: -677.431 where: short stacking energy: -294.075 Base-Backbone interact. energy: -1.030 local terms energy: -301.911105 where: bonds (distance) C4'-P energy: -52.183 bonds (distance) P-C4' energy: -53.521 flat angles C4'-P-C4' energy: -60.416 flat angles P-C4'-P energy: -41.495 tors. eta vs tors. theta energy: -94.296 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: 2, replica: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1013.682579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.682579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.082579 (E_RNA) where: Base-Base interactions energy: -630.427 where: short stacking energy: -269.320 Base-Backbone interact. energy: -0.858 local terms energy: -288.797190 where: bonds (distance) C4'-P energy: -55.344 bonds (distance) P-C4' energy: -53.312 flat angles C4'-P-C4' energy: -59.730 flat angles P-C4'-P energy: -36.460 tors. eta vs tors. theta energy: -83.952 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: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1026.664938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.664938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.064938 (E_RNA) where: Base-Base interactions energy: -657.709 where: short stacking energy: -285.235 Base-Backbone interact. energy: -0.314 local terms energy: -275.042169 where: bonds (distance) C4'-P energy: -49.114 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -55.828 flat angles P-C4'-P energy: -39.843 tors. eta vs tors. theta energy: -89.141 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: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -977.120097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.120097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.520097 (E_RNA) where: Base-Base interactions energy: -625.570 where: short stacking energy: -268.682 Base-Backbone interact. energy: -0.624 local terms energy: -257.326165 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -46.229 flat angles C4'-P-C4' energy: -56.148 flat angles P-C4'-P energy: -36.175 tors. eta vs tors. theta energy: -81.598 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: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -911.877127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.877127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.077127 (E_RNA) where: Base-Base interactions energy: -550.589 where: short stacking energy: -243.059 Base-Backbone interact. energy: -0.306 local terms energy: -269.182431 where: bonds (distance) C4'-P energy: -44.980 bonds (distance) P-C4' energy: -57.940 flat angles C4'-P-C4' energy: -49.411 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -81.551 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: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -831.040331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.040331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.240331 (E_RNA) where: Base-Base interactions energy: -502.178 where: short stacking energy: -206.487 Base-Backbone interact. energy: -0.405 local terms energy: -236.657167 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -53.576 flat angles C4'-P-C4' energy: -54.618 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -59.190 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: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -861.766280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.766280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.966280 (E_RNA) where: Base-Base interactions energy: -524.000 where: short stacking energy: -244.949 Base-Backbone interact. energy: -0.335 local terms energy: -245.631273 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -52.151 flat angles C4'-P-C4' energy: -54.485 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -66.318 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: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -673.032460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.032460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.432460 (E_RNA) where: Base-Base interactions energy: -378.839 where: short stacking energy: -161.630 Base-Backbone interact. energy: -1.458 local terms energy: -199.135317 where: bonds (distance) C4'-P energy: -38.037 bonds (distance) P-C4' energy: -47.532 flat angles C4'-P-C4' energy: -45.267 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -39.562 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: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -700.621160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.621160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.821160 (E_RNA) where: Base-Base interactions energy: -424.136 where: short stacking energy: -174.095 Base-Backbone interact. energy: -0.099 local terms energy: -184.585634 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -50.228 flat angles C4'-P-C4' energy: -43.381 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -36.795 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: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -562.849532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.849532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.649532 (E_RNA) where: Base-Base interactions energy: -303.247 where: short stacking energy: -149.502 Base-Backbone interact. energy: -0.664 local terms energy: -170.739047 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -52.188 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -22.478 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: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1065.574231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.574231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.774231 (E_RNA) where: Base-Base interactions energy: -682.260 where: short stacking energy: -306.747 Base-Backbone interact. energy: -1.270 local terms energy: -290.244195 where: bonds (distance) C4'-P energy: -57.354 bonds (distance) P-C4' energy: -61.275 flat angles C4'-P-C4' energy: -55.647 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -86.501 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: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1024.908641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.908641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.308641 (E_RNA) where: Base-Base interactions energy: -648.179 where: short stacking energy: -283.429 Base-Backbone interact. energy: -0.269 local terms energy: -282.861138 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -67.740 flat angles P-C4'-P energy: -46.275 tors. eta vs tors. theta energy: -85.905 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: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1016.407197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.407197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.807197 (E_RNA) where: Base-Base interactions energy: -636.835 where: short stacking energy: -276.249 Base-Backbone interact. energy: -0.714 local terms energy: -285.258779 where: bonds (distance) C4'-P energy: -50.516 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -61.311 flat angles P-C4'-P energy: -38.479 tors. eta vs tors. theta energy: -84.123 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: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -983.829222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.829222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.029222 (E_RNA) where: Base-Base interactions energy: -624.093 where: short stacking energy: -274.515 Base-Backbone interact. energy: -0.548 local terms energy: -267.387597 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -48.465 flat angles C4'-P-C4' energy: -56.590 flat angles P-C4'-P energy: -35.391 tors. eta vs tors. theta energy: -82.654 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: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -904.744924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.744924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.744924 (E_RNA) where: Base-Base interactions energy: -561.131 where: short stacking energy: -239.698 Base-Backbone interact. energy: -1.065 local terms energy: -252.549041 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -56.466 flat angles P-C4'-P energy: -34.818 tors. eta vs tors. theta energy: -72.140 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: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -840.679802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.679802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.879802 (E_RNA) where: Base-Base interactions energy: -515.145 where: short stacking energy: -212.718 Base-Backbone interact. energy: 1.667 local terms energy: -235.401845 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -49.828 flat angles C4'-P-C4' energy: -45.328 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -63.183 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: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -822.789437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.789437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.989437 (E_RNA) where: Base-Base interactions energy: -496.970 where: short stacking energy: -223.052 Base-Backbone interact. energy: -0.128 local terms energy: -233.891865 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -57.996 flat angles P-C4'-P energy: -30.183 tors. eta vs tors. theta energy: -54.757 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: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -730.248538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.248538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.248538 (E_RNA) where: Base-Base interactions energy: -422.454 where: short stacking energy: -175.925 Base-Backbone interact. energy: 2.227 local terms energy: -220.020580 where: bonds (distance) C4'-P energy: -48.386 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -54.993 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -39.228 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: 221 Temperature: 1.300000 Total energy: -668.516389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.516389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.716389 (E_RNA) where: Base-Base interactions energy: -376.874 where: short stacking energy: -163.719 Base-Backbone interact. energy: 1.984 local terms energy: -201.826499 where: bonds (distance) C4'-P energy: -38.053 bonds (distance) P-C4' energy: -45.892 flat angles C4'-P-C4' energy: -52.500 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -39.760 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: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -556.573597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.573597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.573597 (E_RNA) where: Base-Base interactions energy: -295.025 where: short stacking energy: -127.692 Base-Backbone interact. energy: -1.550 local terms energy: -169.999142 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -26.802 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: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1079.226549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.226549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.426549 (E_RNA) where: Base-Base interactions energy: -668.285 where: short stacking energy: -297.079 Base-Backbone interact. energy: -0.084 local terms energy: -319.057562 where: bonds (distance) C4'-P energy: -60.037 bonds (distance) P-C4' energy: -49.264 flat angles C4'-P-C4' energy: -68.461 flat angles P-C4'-P energy: -50.616 tors. eta vs tors. theta energy: -90.679 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: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1025.110932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.110932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.510932 (E_RNA) where: Base-Base interactions energy: -638.716 where: short stacking energy: -275.329 Base-Backbone interact. energy: -0.447 local terms energy: -292.347610 where: bonds (distance) C4'-P energy: -53.057 bonds (distance) P-C4' energy: -60.180 flat angles C4'-P-C4' energy: -55.706 flat angles P-C4'-P energy: -42.793 tors. eta vs tors. theta energy: -80.612 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: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -998.554043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.554043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.754043 (E_RNA) where: Base-Base interactions energy: -638.384 where: short stacking energy: -262.998 Base-Backbone interact. energy: 0.499 local terms energy: -268.869805 where: bonds (distance) C4'-P energy: -50.420 bonds (distance) P-C4' energy: -46.499 flat angles C4'-P-C4' energy: -59.994 flat angles P-C4'-P energy: -37.026 tors. eta vs tors. theta energy: -74.931 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: 4, replica: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -958.828643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.828643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.828643 (E_RNA) where: Base-Base interactions energy: -597.202 where: short stacking energy: -275.179 Base-Backbone interact. energy: -0.584 local terms energy: -271.042498 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -50.250 flat angles C4'-P-C4' energy: -62.715 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -84.994 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: 222 Temperature: 1.100000 Total energy: -921.548627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.548627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.948627 (E_RNA) where: Base-Base interactions energy: -541.228 where: short stacking energy: -239.818 Base-Backbone interact. energy: -1.024 local terms energy: -285.696972 where: bonds (distance) C4'-P energy: -50.575 bonds (distance) P-C4' energy: -60.543 flat angles C4'-P-C4' energy: -63.750 flat angles P-C4'-P energy: -36.028 tors. eta vs tors. theta energy: -74.801 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: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -834.150662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.150662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.750662 (E_RNA) where: Base-Base interactions energy: -494.106 where: short stacking energy: -222.228 Base-Backbone interact. energy: -0.928 local terms energy: -252.716578 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -51.793 flat angles C4'-P-C4' energy: -59.243 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -67.386 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: 222 Temperature: 1.200000 Total energy: -829.918743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.918743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.318743 (E_RNA) where: Base-Base interactions energy: -504.858 where: short stacking energy: -204.136 Base-Backbone interact. energy: 0.047 local terms energy: -231.507911 where: bonds (distance) C4'-P energy: -42.451 bonds (distance) P-C4' energy: -51.548 flat angles C4'-P-C4' energy: -48.508 flat angles P-C4'-P energy: -34.260 tors. eta vs tors. theta energy: -54.741 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: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -700.873974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.873974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.873974 (E_RNA) where: Base-Base interactions energy: -396.032 where: short stacking energy: -173.945 Base-Backbone interact. energy: -1.027 local terms energy: -213.815143 where: bonds (distance) C4'-P energy: -42.863 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -45.721 flat angles P-C4'-P energy: -38.994 tors. eta vs tors. theta energy: -41.866 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: 222 Temperature: 1.300000 Total energy: -630.295497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.295497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.295497 (E_RNA) where: Base-Base interactions energy: -339.304 where: short stacking energy: -155.110 Base-Backbone interact. energy: 1.279 local terms energy: -202.270098 where: bonds (distance) C4'-P energy: -48.818 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -41.570 flat angles P-C4'-P energy: -33.768 tors. eta vs tors. theta energy: -40.788 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: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -553.553479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.553479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.753479 (E_RNA) where: Base-Base interactions energy: -280.491 where: short stacking energy: -120.671 Base-Backbone interact. energy: 1.319 local terms energy: -182.581497 where: bonds (distance) C4'-P energy: -46.594 bonds (distance) P-C4' energy: -54.243 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -27.017 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: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1053.326621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.326621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.526621 (E_RNA) where: Base-Base interactions energy: -647.268 where: short stacking energy: -279.314 Base-Backbone interact. energy: -0.602 local terms energy: -313.657074 where: bonds (distance) C4'-P energy: -59.348 bonds (distance) P-C4' energy: -61.198 flat angles C4'-P-C4' energy: -61.196 flat angles P-C4'-P energy: -46.098 tors. eta vs tors. theta energy: -85.818 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: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1041.859528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.859528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.259528 (E_RNA) where: Base-Base interactions energy: -652.928 where: short stacking energy: -290.608 Base-Backbone interact. energy: -0.472 local terms energy: -294.859289 where: bonds (distance) C4'-P energy: -49.349 bonds (distance) P-C4' energy: -58.046 flat angles C4'-P-C4' energy: -52.506 flat angles P-C4'-P energy: -45.825 tors. eta vs tors. theta energy: -89.133 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: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1004.410945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.410945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.810945 (E_RNA) where: Base-Base interactions energy: -622.696 where: short stacking energy: -275.195 Base-Backbone interact. energy: -1.625 local terms energy: -286.490173 where: bonds (distance) C4'-P energy: -50.149 bonds (distance) P-C4' energy: -51.360 flat angles C4'-P-C4' energy: -60.615 flat angles P-C4'-P energy: -43.618 tors. eta vs tors. theta energy: -80.748 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: 4, replica: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -971.153447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.153447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.553447 (E_RNA) where: Base-Base interactions energy: -603.783 where: short stacking energy: -248.596 Base-Backbone interact. energy: -0.064 local terms energy: -273.706360 where: bonds (distance) C4'-P energy: -48.284 bonds (distance) P-C4' energy: -50.724 flat angles C4'-P-C4' energy: -62.125 flat angles P-C4'-P energy: -36.905 tors. eta vs tors. theta energy: -75.669 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: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -923.905190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.905190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.305190 (E_RNA) where: Base-Base interactions energy: -579.051 where: short stacking energy: -252.199 Base-Backbone interact. energy: 0.884 local terms energy: -252.138452 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -46.140 flat angles C4'-P-C4' energy: -56.847 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -74.206 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: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -854.021234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.021234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.021235 (E_RNA) where: Base-Base interactions energy: -529.298 where: short stacking energy: -242.062 Base-Backbone interact. energy: -0.371 local terms energy: -234.351939 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -53.959 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -31.676 tors. eta vs tors. theta energy: -66.903 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: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -827.113636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.113636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.713636 (E_RNA) where: Base-Base interactions energy: -501.469 where: short stacking energy: -201.968 Base-Backbone interact. energy: -0.565 local terms energy: -238.679080 where: bonds (distance) C4'-P energy: -51.912 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -48.935 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -60.312 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: 223 Temperature: 1.250000 Total energy: -711.221413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.221413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.621413 (E_RNA) where: Base-Base interactions energy: -424.899 where: short stacking energy: -171.430 Base-Backbone interact. energy: 0.935 local terms energy: -193.657565 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -49.612 flat angles C4'-P-C4' energy: -45.064 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -32.378 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: 223 Temperature: 1.300000 Total energy: -634.071480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.071480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.271480 (E_RNA) where: Base-Base interactions energy: -342.232 where: short stacking energy: -144.626 Base-Backbone interact. energy: -0.578 local terms energy: -199.462092 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -53.850 flat angles C4'-P-C4' energy: -50.651 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -32.263 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: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -563.356393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.356393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.756393 (E_RNA) where: Base-Base interactions energy: -301.383 where: short stacking energy: -128.552 Base-Backbone interact. energy: -0.173 local terms energy: -168.200686 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -13.576 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: 224 Temperature: 0.900000 Total energy: -1053.456017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.456017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.856017 (E_RNA) where: Base-Base interactions energy: -661.102 where: short stacking energy: -290.840 Base-Backbone interact. energy: 3.147 local terms energy: -301.901555 where: bonds (distance) C4'-P energy: -55.066 bonds (distance) P-C4' energy: -52.066 flat angles C4'-P-C4' energy: -60.137 flat angles P-C4'-P energy: -48.977 tors. eta vs tors. theta energy: -85.655 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: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1034.584680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.584680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.984680 (E_RNA) where: Base-Base interactions energy: -650.570 where: short stacking energy: -280.845 Base-Backbone interact. energy: -1.254 local terms energy: -289.160734 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -51.128 flat angles C4'-P-C4' energy: -62.611 flat angles P-C4'-P energy: -37.798 tors. eta vs tors. theta energy: -91.619 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: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -991.302636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.302636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.702636 (E_RNA) where: Base-Base interactions energy: -613.527 where: short stacking energy: -264.120 Base-Backbone interact. energy: -2.612 local terms energy: -281.563265 where: bonds (distance) C4'-P energy: -53.262 bonds (distance) P-C4' energy: -47.429 flat angles C4'-P-C4' energy: -58.785 flat angles P-C4'-P energy: -41.607 tors. eta vs tors. theta energy: -80.481 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: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -952.498745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.498745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.898745 (E_RNA) where: Base-Base interactions energy: -597.876 where: short stacking energy: -255.934 Base-Backbone interact. energy: 4.843 local terms energy: -265.865094 where: bonds (distance) C4'-P energy: -50.986 bonds (distance) P-C4' energy: -52.726 flat angles C4'-P-C4' energy: -54.827 flat angles P-C4'-P energy: -36.501 tors. eta vs tors. theta energy: -70.825 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: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -897.313702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.313702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.313702 (E_RNA) where: Base-Base interactions energy: -549.746 where: short stacking energy: -247.308 Base-Backbone interact. energy: -2.124 local terms energy: -255.443399 where: bonds (distance) C4'-P energy: -54.341 bonds (distance) P-C4' energy: -54.080 flat angles C4'-P-C4' energy: -50.548 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -69.026 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: 224 Temperature: 1.150000 Total energy: -914.413971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.413971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.613971 (E_RNA) where: Base-Base interactions energy: -566.077 where: short stacking energy: -258.173 Base-Backbone interact. energy: 1.037 local terms energy: -257.574527 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -47.204 flat angles C4'-P-C4' energy: -45.453 flat angles P-C4'-P energy: -43.984 tors. eta vs tors. theta energy: -83.310 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: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -864.165680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.165680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.165680 (E_RNA) where: Base-Base interactions energy: -531.961 where: short stacking energy: -230.712 Base-Backbone interact. energy: -0.480 local terms energy: -241.724689 where: bonds (distance) C4'-P energy: -49.428 bonds (distance) P-C4' energy: -45.321 flat angles C4'-P-C4' energy: -51.380 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -63.133 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: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -693.111496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.111496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.311496 (E_RNA) where: Base-Base interactions energy: -408.679 where: short stacking energy: -160.259 Base-Backbone interact. energy: 1.240 local terms energy: -193.872527 where: bonds (distance) C4'-P energy: -43.793 bonds (distance) P-C4' energy: -42.912 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -38.742 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: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -619.557605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.557605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.757605 (E_RNA) where: Base-Base interactions energy: -358.574 where: short stacking energy: -143.319 Base-Backbone interact. energy: 0.243 local terms energy: -178.426720 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -50.685 flat angles C4'-P-C4' energy: -41.148 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -24.718 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: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -570.853091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.853091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.853091 (E_RNA) where: Base-Base interactions energy: -296.422 where: short stacking energy: -135.490 Base-Backbone interact. energy: 0.370 local terms energy: -184.801102 where: bonds (distance) C4'-P energy: -44.645 bonds (distance) P-C4' energy: -50.177 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -37.614 tors. eta vs tors. theta energy: -16.064 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: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1055.930960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.930960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.330960 (E_RNA) where: Base-Base interactions energy: -656.271 where: short stacking energy: -284.453 Base-Backbone interact. energy: -0.496 local terms energy: -305.563593 where: bonds (distance) C4'-P energy: -50.412 bonds (distance) P-C4' energy: -56.622 flat angles C4'-P-C4' energy: -62.941 flat angles P-C4'-P energy: -44.607 tors. eta vs tors. theta energy: -90.982 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: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1045.114068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.114068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.514068 (E_RNA) where: Base-Base interactions energy: -655.930 where: short stacking energy: -276.879 Base-Backbone interact. energy: -0.849 local terms energy: -294.735423 where: bonds (distance) C4'-P energy: -57.911 bonds (distance) P-C4' energy: -47.060 flat angles C4'-P-C4' energy: -62.704 flat angles P-C4'-P energy: -39.707 tors. eta vs tors. theta energy: -87.352 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: 3, replica: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -989.315056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.315056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.715056 (E_RNA) where: Base-Base interactions energy: -626.436 where: short stacking energy: -248.381 Base-Backbone interact. energy: -1.522 local terms energy: -267.756658 where: bonds (distance) C4'-P energy: -47.633 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -62.732 flat angles P-C4'-P energy: -41.478 tors. eta vs tors. theta energy: -70.893 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: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -978.818597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.818597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.018597 (E_RNA) where: Base-Base interactions energy: -617.326 where: short stacking energy: -242.957 Base-Backbone interact. energy: -2.104 local terms energy: -267.588807 where: bonds (distance) C4'-P energy: -52.367 bonds (distance) P-C4' energy: -48.962 flat angles C4'-P-C4' energy: -49.362 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -84.250 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: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -889.893501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.893501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.093501 (E_RNA) where: Base-Base interactions energy: -545.226 where: short stacking energy: -236.542 Base-Backbone interact. energy: -2.718 local terms energy: -250.149077 where: bonds (distance) C4'-P energy: -41.218 bonds (distance) P-C4' energy: -52.415 flat angles C4'-P-C4' energy: -53.060 flat angles P-C4'-P energy: -37.357 tors. eta vs tors. theta energy: -66.099 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: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -879.570911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.570911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.170911 (E_RNA) where: Base-Base interactions energy: -530.717 where: short stacking energy: -219.735 Base-Backbone interact. energy: -0.601 local terms energy: -261.853211 where: bonds (distance) C4'-P energy: -48.986 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -61.624 flat angles P-C4'-P energy: -36.462 tors. eta vs tors. theta energy: -66.367 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: 225 Temperature: 1.200000 Total energy: -821.517504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.517504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.517504 (E_RNA) where: Base-Base interactions energy: -500.055 where: short stacking energy: -216.567 Base-Backbone interact. energy: 0.038 local terms energy: -231.500365 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -50.688 flat angles C4'-P-C4' energy: -43.267 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -63.425 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: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -738.029858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.029858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.829858 (E_RNA) where: Base-Base interactions energy: -442.379 where: short stacking energy: -180.684 Base-Backbone interact. energy: -0.389 local terms energy: -207.061905 where: bonds (distance) C4'-P energy: -45.697 bonds (distance) P-C4' energy: -46.752 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -35.184 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: 225 Temperature: 1.300000 Total energy: -593.358464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.358464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.358464 (E_RNA) where: Base-Base interactions energy: -311.743 where: short stacking energy: -133.772 Base-Backbone interact. energy: 1.067 local terms energy: -192.682347 where: bonds (distance) C4'-P energy: -49.112 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -39.498 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -23.012 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: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -565.157269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.157269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.957269 (E_RNA) where: Base-Base interactions energy: -291.621 where: short stacking energy: -126.622 Base-Backbone interact. energy: -1.023 local terms energy: -184.313396 where: bonds (distance) C4'-P energy: -45.222 bonds (distance) P-C4' energy: -39.647 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -26.579 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: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1058.499258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.499258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.899258 (E_RNA) where: Base-Base interactions energy: -669.500 where: short stacking energy: -302.625 Base-Backbone interact. energy: -1.678 local terms energy: -293.721540 where: bonds (distance) C4'-P energy: -47.506 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -63.724 flat angles P-C4'-P energy: -44.551 tors. eta vs tors. theta energy: -89.885 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: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1050.476591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.476591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.876591 (E_RNA) where: Base-Base interactions energy: -655.722 where: short stacking energy: -287.162 Base-Backbone interact. energy: -0.450 local terms energy: -300.704801 where: bonds (distance) C4'-P energy: -51.851 bonds (distance) P-C4' energy: -53.379 flat angles C4'-P-C4' energy: -62.357 flat angles P-C4'-P energy: -41.747 tors. eta vs tors. theta energy: -91.371 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: 3, replica: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -987.737830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.737830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.137830 (E_RNA) where: Base-Base interactions energy: -623.350 where: short stacking energy: -256.289 Base-Backbone interact. energy: -0.714 local terms energy: -270.073098 where: bonds (distance) C4'-P energy: -46.227 bonds (distance) P-C4' energy: -54.967 flat angles C4'-P-C4' energy: -53.150 flat angles P-C4'-P energy: -39.764 tors. eta vs tors. theta energy: -75.965 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: 4, replica: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -947.116073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.116073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.316073 (E_RNA) where: Base-Base interactions energy: -588.716 where: short stacking energy: -252.259 Base-Backbone interact. energy: 1.868 local terms energy: -268.468163 where: bonds (distance) C4'-P energy: -49.319 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -50.739 flat angles P-C4'-P energy: -39.124 tors. eta vs tors. theta energy: -78.585 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: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -885.202555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.202555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.202555 (E_RNA) where: Base-Base interactions energy: -548.447 where: short stacking energy: -235.434 Base-Backbone interact. energy: -0.446 local terms energy: -246.309238 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -48.921 flat angles C4'-P-C4' energy: -55.694 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -67.814 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: 226 Temperature: 1.150000 Total energy: -882.878324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.878324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.078324 (E_RNA) where: Base-Base interactions energy: -527.476 where: short stacking energy: -226.557 Base-Backbone interact. energy: -1.133 local terms energy: -262.469459 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -57.409 flat angles C4'-P-C4' energy: -59.842 flat angles P-C4'-P energy: -36.921 tors. eta vs tors. theta energy: -66.450 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: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -831.512767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.512767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.912767 (E_RNA) where: Base-Base interactions energy: -488.798 where: short stacking energy: -210.140 Base-Backbone interact. energy: -0.997 local terms energy: -248.117657 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -60.734 flat angles P-C4'-P energy: -36.290 tors. eta vs tors. theta energy: -59.057 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: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -738.444026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.444026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.844026 (E_RNA) where: Base-Base interactions energy: -443.446 where: short stacking energy: -170.948 Base-Backbone interact. energy: 4.738 local terms energy: -206.136554 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -37.645 flat angles C4'-P-C4' energy: -52.747 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -39.254 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: 226 Temperature: 1.300000 Total energy: -621.268814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.268814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.468814 (E_RNA) where: Base-Base interactions energy: -325.259 where: short stacking energy: -148.152 Base-Backbone interact. energy: -1.589 local terms energy: -202.620667 where: bonds (distance) C4'-P energy: -55.298 bonds (distance) P-C4' energy: -46.498 flat angles C4'-P-C4' energy: -49.472 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -31.935 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: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -564.595909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.595909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.795909 (E_RNA) where: Base-Base interactions energy: -287.466 where: short stacking energy: -125.162 Base-Backbone interact. energy: -1.087 local terms energy: -184.242896 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -28.694 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: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1067.398291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.398291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.798291 (E_RNA) where: Base-Base interactions energy: -664.889 where: short stacking energy: -293.388 Base-Backbone interact. energy: -0.098 local terms energy: -308.811597 where: bonds (distance) C4'-P energy: -59.066 bonds (distance) P-C4' energy: -59.056 flat angles C4'-P-C4' energy: -63.499 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -89.874 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: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1050.663827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.663827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.063827 (E_RNA) where: Base-Base interactions energy: -656.259 where: short stacking energy: -279.212 Base-Backbone interact. energy: -0.662 local terms energy: -300.142502 where: bonds (distance) C4'-P energy: -53.983 bonds (distance) P-C4' energy: -54.382 flat angles C4'-P-C4' energy: -59.638 flat angles P-C4'-P energy: -43.137 tors. eta vs tors. theta energy: -89.004 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: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1014.526860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.526860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.726860 (E_RNA) where: Base-Base interactions energy: -642.568 where: short stacking energy: -268.433 Base-Backbone interact. energy: -0.675 local terms energy: -279.483803 where: bonds (distance) C4'-P energy: -58.225 bonds (distance) P-C4' energy: -47.633 flat angles C4'-P-C4' energy: -55.519 flat angles P-C4'-P energy: -34.917 tors. eta vs tors. theta energy: -83.190 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: 4, replica: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -983.330162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.330162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.730162 (E_RNA) where: Base-Base interactions energy: -610.884 where: short stacking energy: -260.439 Base-Backbone interact. energy: -0.524 local terms energy: -278.322645 where: bonds (distance) C4'-P energy: -49.254 bonds (distance) P-C4' energy: -51.376 flat angles C4'-P-C4' energy: -65.061 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -77.918 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: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -866.312401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.312401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.512401 (E_RNA) where: Base-Base interactions energy: -523.994 where: short stacking energy: -221.170 Base-Backbone interact. energy: -0.612 local terms energy: -249.907272 where: bonds (distance) C4'-P energy: -48.167 bonds (distance) P-C4' energy: -53.008 flat angles C4'-P-C4' energy: -51.929 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -61.275 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: 6, replica: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -813.732004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.732004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.932004 (E_RNA) where: Base-Base interactions energy: -494.980 where: short stacking energy: -212.178 Base-Backbone interact. energy: 5.024 local terms energy: -231.976394 where: bonds (distance) C4'-P energy: -47.638 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -49.210 flat angles P-C4'-P energy: -35.182 tors. eta vs tors. theta energy: -54.577 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: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -818.225468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.225468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.425468 (E_RNA) where: Base-Base interactions energy: -489.090 where: short stacking energy: -221.770 Base-Backbone interact. energy: -0.544 local terms energy: -236.791037 where: bonds (distance) C4'-P energy: -45.599 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -54.809 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -59.830 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: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -710.978947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.978947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.978947 (E_RNA) where: Base-Base interactions energy: -433.312 where: short stacking energy: -168.291 Base-Backbone interact. energy: 2.720 local terms energy: -190.387160 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -31.210 tors. eta vs tors. theta energy: -26.028 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: 227 Temperature: 1.300000 Total energy: -622.214147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.214147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.614147 (E_RNA) where: Base-Base interactions energy: -325.026 where: short stacking energy: -150.746 Base-Backbone interact. energy: -2.371 local terms energy: -201.217423 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -54.781 flat angles C4'-P-C4' energy: -39.635 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -33.221 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: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -561.674588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.674588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.474588 (E_RNA) where: Base-Base interactions energy: -292.981 where: short stacking energy: -123.421 Base-Backbone interact. energy: 1.365 local terms energy: -181.857973 where: bonds (distance) C4'-P energy: -48.564 bonds (distance) P-C4' energy: -49.107 flat angles C4'-P-C4' energy: -47.475 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -12.119 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: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1050.286456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.286456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.686456 (E_RNA) where: Base-Base interactions energy: -646.398 where: short stacking energy: -282.947 Base-Backbone interact. energy: -1.246 local terms energy: -309.041969 where: bonds (distance) C4'-P energy: -50.702 bonds (distance) P-C4' energy: -56.177 flat angles C4'-P-C4' energy: -67.010 flat angles P-C4'-P energy: -48.054 tors. eta vs tors. theta energy: -87.100 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: 2, replica: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1035.884071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.884071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.084071 (E_RNA) where: Base-Base interactions energy: -643.377 where: short stacking energy: -283.608 Base-Backbone interact. energy: 0.477 local terms energy: -301.184126 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -61.163 flat angles C4'-P-C4' energy: -61.661 flat angles P-C4'-P energy: -37.152 tors. eta vs tors. theta energy: -95.828 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: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1017.531388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.531388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.931388 (E_RNA) where: Base-Base interactions energy: -646.455 where: short stacking energy: -274.595 Base-Backbone interact. energy: -0.864 local terms energy: -276.612190 where: bonds (distance) C4'-P energy: -51.752 bonds (distance) P-C4' energy: -47.293 flat angles C4'-P-C4' energy: -60.573 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -81.688 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: 4, replica: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -985.957247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.957247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.357247 (E_RNA) where: Base-Base interactions energy: -635.545 where: short stacking energy: -268.971 Base-Backbone interact. energy: -0.990 local terms energy: -255.822473 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -57.248 flat angles P-C4'-P energy: -39.719 tors. eta vs tors. theta energy: -79.279 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: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -870.222710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.222710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.622710 (E_RNA) where: Base-Base interactions energy: -520.419 where: short stacking energy: -242.133 Base-Backbone interact. energy: -0.277 local terms energy: -255.927659 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -52.871 flat angles C4'-P-C4' energy: -57.018 flat angles P-C4'-P energy: -38.586 tors. eta vs tors. theta energy: -62.273 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: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -872.823306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.823306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.223306 (E_RNA) where: Base-Base interactions energy: -532.375 where: short stacking energy: -248.831 Base-Backbone interact. energy: 1.543 local terms energy: -248.391993 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -51.298 flat angles P-C4'-P energy: -39.886 tors. eta vs tors. theta energy: -71.867 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: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -851.347464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.347464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.747464 (E_RNA) where: Base-Base interactions energy: -520.577 where: short stacking energy: -222.390 Base-Backbone interact. energy: -0.365 local terms energy: -236.804809 where: bonds (distance) C4'-P energy: -46.306 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -49.631 flat angles P-C4'-P energy: -35.003 tors. eta vs tors. theta energy: -62.179 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: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -738.543558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.543558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.543558 (E_RNA) where: Base-Base interactions energy: -434.026 where: short stacking energy: -176.468 Base-Backbone interact. energy: -0.919 local terms energy: -213.598337 where: bonds (distance) C4'-P energy: -38.561 bonds (distance) P-C4' energy: -54.980 flat angles C4'-P-C4' energy: -39.807 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -44.945 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: 228 Temperature: 1.300000 Total energy: -621.876135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.876135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.676135 (E_RNA) where: Base-Base interactions energy: -325.233 where: short stacking energy: -156.792 Base-Backbone interact. energy: -0.323 local terms energy: -208.119990 where: bonds (distance) C4'-P energy: -37.314 bonds (distance) P-C4' energy: -51.778 flat angles C4'-P-C4' energy: -43.610 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -39.514 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: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -563.855592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.855592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.055592 (E_RNA) where: Base-Base interactions energy: -286.161 where: short stacking energy: -127.736 Base-Backbone interact. energy: -0.871 local terms energy: -185.023483 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -45.138 flat angles P-C4'-P energy: -38.747 tors. eta vs tors. theta energy: -13.632 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: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1074.197520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.197520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.597520 (E_RNA) where: Base-Base interactions energy: -672.782 where: short stacking energy: -302.859 Base-Backbone interact. energy: -0.968 local terms energy: -306.847955 where: bonds (distance) C4'-P energy: -54.581 bonds (distance) P-C4' energy: -55.886 flat angles C4'-P-C4' energy: -63.256 flat angles P-C4'-P energy: -42.003 tors. eta vs tors. theta energy: -91.122 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: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1035.458725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.458725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.858725 (E_RNA) where: Base-Base interactions energy: -662.467 where: short stacking energy: -286.575 Base-Backbone interact. energy: -1.313 local terms energy: -278.078715 where: bonds (distance) C4'-P energy: -42.070 bonds (distance) P-C4' energy: -48.533 flat angles C4'-P-C4' energy: -59.127 flat angles P-C4'-P energy: -43.123 tors. eta vs tors. theta energy: -85.226 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: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1011.043420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.043420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.243420 (E_RNA) where: Base-Base interactions energy: -630.022 where: short stacking energy: -279.794 Base-Backbone interact. energy: -1.470 local terms energy: -287.751436 where: bonds (distance) C4'-P energy: -52.163 bonds (distance) P-C4' energy: -54.330 flat angles C4'-P-C4' energy: -56.275 flat angles P-C4'-P energy: -38.538 tors. eta vs tors. theta energy: -86.445 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: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -993.817062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.817062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.817062 (E_RNA) where: Base-Base interactions energy: -637.856 where: short stacking energy: -277.475 Base-Backbone interact. energy: -0.392 local terms energy: -265.568684 where: bonds (distance) C4'-P energy: -49.507 bonds (distance) P-C4' energy: -48.532 flat angles C4'-P-C4' energy: -52.892 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -82.211 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: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -876.823161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.823161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.023161 (E_RNA) where: Base-Base interactions energy: -550.594 where: short stacking energy: -248.480 Base-Backbone interact. energy: 2.727 local terms energy: -237.156016 where: bonds (distance) C4'-P energy: -48.851 bonds (distance) P-C4' energy: -40.306 flat angles C4'-P-C4' energy: -54.000 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -65.750 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: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -827.143259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.143259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.543259 (E_RNA) where: Base-Base interactions energy: -478.527 where: short stacking energy: -205.315 Base-Backbone interact. energy: -1.171 local terms energy: -253.845229 where: bonds (distance) C4'-P energy: -55.360 bonds (distance) P-C4' energy: -54.933 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -37.590 tors. eta vs tors. theta energy: -63.153 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: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -850.158079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.158079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.158079 (E_RNA) where: Base-Base interactions energy: -524.118 where: short stacking energy: -226.679 Base-Backbone interact. energy: -1.007 local terms energy: -235.033762 where: bonds (distance) C4'-P energy: -55.047 bonds (distance) P-C4' energy: -37.692 flat angles C4'-P-C4' energy: -45.850 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -66.918 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: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -748.607281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.607281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.007281 (E_RNA) where: Base-Base interactions energy: -453.263 where: short stacking energy: -184.916 Base-Backbone interact. energy: 5.370 local terms energy: -207.114126 where: bonds (distance) C4'-P energy: -47.259 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -48.637 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -48.945 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: 229 Temperature: 1.300000 Total energy: -608.919392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.919392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.119392 (E_RNA) where: Base-Base interactions energy: -325.999 where: short stacking energy: -140.219 Base-Backbone interact. energy: 3.868 local terms energy: -194.988702 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -53.214 flat angles C4'-P-C4' energy: -55.873 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -27.464 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: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -565.979622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.979622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.979622 (E_RNA) where: Base-Base interactions energy: -309.648 where: short stacking energy: -139.374 Base-Backbone interact. energy: -1.007 local terms energy: -165.325259 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -44.002 flat angles C4'-P-C4' energy: -44.991 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -26.471 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: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1066.971185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.971185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.371185 (E_RNA) where: Base-Base interactions energy: -665.519 where: short stacking energy: -294.463 Base-Backbone interact. energy: -0.628 local terms energy: -307.224887 where: bonds (distance) C4'-P energy: -52.936 bonds (distance) P-C4' energy: -57.587 flat angles C4'-P-C4' energy: -63.025 flat angles P-C4'-P energy: -44.465 tors. eta vs tors. theta energy: -89.212 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: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1036.190002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.190002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.190002 (E_RNA) where: Base-Base interactions energy: -638.544 where: short stacking energy: -289.747 Base-Backbone interact. energy: -0.455 local terms energy: -307.190762 where: bonds (distance) C4'-P energy: -57.281 bonds (distance) P-C4' energy: -56.379 flat angles C4'-P-C4' energy: -60.731 flat angles P-C4'-P energy: -46.574 tors. eta vs tors. theta energy: -86.226 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: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1015.792851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.792851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.792851 (E_RNA) where: Base-Base interactions energy: -629.090 where: short stacking energy: -281.095 Base-Backbone interact. energy: 0.522 local terms energy: -297.224078 where: bonds (distance) C4'-P energy: -56.955 bonds (distance) P-C4' energy: -47.361 flat angles C4'-P-C4' energy: -62.786 flat angles P-C4'-P energy: -46.841 tors. eta vs tors. theta energy: -83.281 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: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -991.518798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.518798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.718798 (E_RNA) where: Base-Base interactions energy: -629.042 where: short stacking energy: -266.771 Base-Backbone interact. energy: -0.893 local terms energy: -269.783501 where: bonds (distance) C4'-P energy: -44.280 bonds (distance) P-C4' energy: -51.368 flat angles C4'-P-C4' energy: -54.277 flat angles P-C4'-P energy: -41.015 tors. eta vs tors. theta energy: -78.844 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: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -925.215489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.215489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.415489 (E_RNA) where: Base-Base interactions energy: -566.060 where: short stacking energy: -253.565 Base-Backbone interact. energy: -0.192 local terms energy: -267.163836 where: bonds (distance) C4'-P energy: -56.845 bonds (distance) P-C4' energy: -50.351 flat angles C4'-P-C4' energy: -50.730 flat angles P-C4'-P energy: -31.752 tors. eta vs tors. theta energy: -77.486 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: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -847.561026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.561026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.961026 (E_RNA) where: Base-Base interactions energy: -529.229 where: short stacking energy: -224.097 Base-Backbone interact. energy: -0.468 local terms energy: -224.263300 where: bonds (distance) C4'-P energy: -43.600 bonds (distance) P-C4' energy: -43.586 flat angles C4'-P-C4' energy: -50.519 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -71.314 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: 7, replica: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -849.489512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.489512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.889512 (E_RNA) where: Base-Base interactions energy: -522.442 where: short stacking energy: -216.196 Base-Backbone interact. energy: -0.608 local terms energy: -232.838733 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -56.625 flat angles C4'-P-C4' energy: -52.037 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -59.741 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: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -741.080621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.080621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.080621 (E_RNA) where: Base-Base interactions energy: -439.098 where: short stacking energy: -200.462 Base-Backbone interact. energy: 2.034 local terms energy: -214.016616 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -49.932 flat angles C4'-P-C4' energy: -39.508 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -51.392 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: 230 Temperature: 1.300000 Total energy: -623.798398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.798398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.198398 (E_RNA) where: Base-Base interactions energy: -342.924 where: short stacking energy: -167.431 Base-Backbone interact. energy: 0.622 local terms energy: -187.896577 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -44.132 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: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -569.657172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.657172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.657172 (E_RNA) where: Base-Base interactions energy: -285.565 where: short stacking energy: -117.449 Base-Backbone interact. energy: -0.481 local terms energy: -193.611611 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -57.494 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -17.324 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: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1065.256653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.256653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.656653 (E_RNA) where: Base-Base interactions energy: -664.639 where: short stacking energy: -293.372 Base-Backbone interact. energy: -0.341 local terms energy: -306.677079 where: bonds (distance) C4'-P energy: -50.786 bonds (distance) P-C4' energy: -56.373 flat angles C4'-P-C4' energy: -60.519 flat angles P-C4'-P energy: -46.717 tors. eta vs tors. theta energy: -92.282 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: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1046.626979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.626979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.826979 (E_RNA) where: Base-Base interactions energy: -663.971 where: short stacking energy: -282.863 Base-Backbone interact. energy: -0.097 local terms energy: -290.758742 where: bonds (distance) C4'-P energy: -48.989 bonds (distance) P-C4' energy: -47.453 flat angles C4'-P-C4' energy: -62.869 flat angles P-C4'-P energy: -41.585 tors. eta vs tors. theta energy: -89.862 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: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1016.498356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.498356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.898356 (E_RNA) where: Base-Base interactions energy: -642.979 where: short stacking energy: -293.611 Base-Backbone interact. energy: 0.380 local terms energy: -280.299355 where: bonds (distance) C4'-P energy: -45.162 bonds (distance) P-C4' energy: -46.707 flat angles C4'-P-C4' energy: -66.361 flat angles P-C4'-P energy: -39.293 tors. eta vs tors. theta energy: -82.777 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: 4, replica: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -975.015844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.015844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.415844 (E_RNA) where: Base-Base interactions energy: -607.771 where: short stacking energy: -261.668 Base-Backbone interact. energy: 1.952 local terms energy: -275.597023 where: bonds (distance) C4'-P energy: -54.638 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -58.093 flat angles P-C4'-P energy: -34.937 tors. eta vs tors. theta energy: -82.022 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: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -925.499449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.499449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.899449 (E_RNA) where: Base-Base interactions energy: -575.167 where: short stacking energy: -251.267 Base-Backbone interact. energy: -0.647 local terms energy: -256.085219 where: bonds (distance) C4'-P energy: -43.684 bonds (distance) P-C4' energy: -38.020 flat angles C4'-P-C4' energy: -60.642 flat angles P-C4'-P energy: -31.580 tors. eta vs tors. theta energy: -82.160 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: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -860.607458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.607458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.007458 (E_RNA) where: Base-Base interactions energy: -508.370 where: short stacking energy: -229.527 Base-Backbone interact. energy: -0.189 local terms energy: -258.449277 where: bonds (distance) C4'-P energy: -52.447 bonds (distance) P-C4' energy: -50.861 flat angles C4'-P-C4' energy: -55.216 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -66.590 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: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -846.916530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.916530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.316530 (E_RNA) where: Base-Base interactions energy: -526.738 where: short stacking energy: -212.642 Base-Backbone interact. energy: -0.777 local terms energy: -225.801432 where: bonds (distance) C4'-P energy: -51.839 bonds (distance) P-C4' energy: -42.333 flat angles C4'-P-C4' energy: -51.313 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -55.842 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: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -701.842427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.842427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.842427 (E_RNA) where: Base-Base interactions energy: -406.468 where: short stacking energy: -182.005 Base-Backbone interact. energy: 1.136 local terms energy: -206.510549 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -56.100 flat angles C4'-P-C4' energy: -43.947 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -43.455 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: 231 Temperature: 1.300000 Total energy: -564.248606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.248606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.448606 (E_RNA) where: Base-Base interactions energy: -301.097 where: short stacking energy: -135.224 Base-Backbone interact. energy: 2.473 local terms energy: -173.825351 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -50.009 flat angles C4'-P-C4' energy: -50.775 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -26.810 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: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -574.217545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.217545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.617545 (E_RNA) where: Base-Base interactions energy: -308.657 where: short stacking energy: -134.140 Base-Backbone interact. energy: -0.603 local terms energy: -171.357565 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -30.892 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: 232 Temperature: 0.900000 Total energy: -1055.836401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.836401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.836401 (E_RNA) where: Base-Base interactions energy: -658.370 where: short stacking energy: -289.416 Base-Backbone interact. energy: -0.224 local terms energy: -307.242435 where: bonds (distance) C4'-P energy: -56.738 bonds (distance) P-C4' energy: -57.033 flat angles C4'-P-C4' energy: -63.355 flat angles P-C4'-P energy: -38.800 tors. eta vs tors. theta energy: -91.315 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: 2, replica: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1023.538524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.538524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.538524 (E_RNA) where: Base-Base interactions energy: -641.823 where: short stacking energy: -276.841 Base-Backbone interact. energy: -1.027 local terms energy: -290.688974 where: bonds (distance) C4'-P energy: -63.353 bonds (distance) P-C4' energy: -47.360 flat angles C4'-P-C4' energy: -56.871 flat angles P-C4'-P energy: -37.149 tors. eta vs tors. theta energy: -85.957 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: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1005.230016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.230016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.630016 (E_RNA) where: Base-Base interactions energy: -621.748 where: short stacking energy: -251.094 Base-Backbone interact. energy: -0.801 local terms energy: -289.080780 where: bonds (distance) C4'-P energy: -57.889 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -60.444 flat angles P-C4'-P energy: -41.252 tors. eta vs tors. theta energy: -83.565 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: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -990.279767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.279767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.879767 (E_RNA) where: Base-Base interactions energy: -612.670 where: short stacking energy: -265.089 Base-Backbone interact. energy: -0.192 local terms energy: -291.017827 where: bonds (distance) C4'-P energy: -47.955 bonds (distance) P-C4' energy: -56.938 flat angles C4'-P-C4' energy: -58.784 flat angles P-C4'-P energy: -41.715 tors. eta vs tors. theta energy: -85.626 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: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -911.440261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.440261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.240261 (E_RNA) where: Base-Base interactions energy: -560.202 where: short stacking energy: -249.310 Base-Backbone interact. energy: -0.663 local terms energy: -262.375406 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -59.203 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -76.422 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: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -861.898461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.898461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.898461 (E_RNA) where: Base-Base interactions energy: -530.605 where: short stacking energy: -229.352 Base-Backbone interact. energy: -0.309 local terms energy: -240.984691 where: bonds (distance) C4'-P energy: -43.868 bonds (distance) P-C4' energy: -49.982 flat angles C4'-P-C4' energy: -53.310 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -61.347 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: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -852.450788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.450788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.850788 (E_RNA) where: Base-Base interactions energy: -540.317 where: short stacking energy: -202.648 Base-Backbone interact. energy: 4.079 local terms energy: -222.613409 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -50.462 flat angles C4'-P-C4' energy: -48.315 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -55.296 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: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -731.900425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.900425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.300425 (E_RNA) where: Base-Base interactions energy: -428.964 where: short stacking energy: -175.913 Base-Backbone interact. energy: 4.906 local terms energy: -214.243324 where: bonds (distance) C4'-P energy: -36.813 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -48.204 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -46.861 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: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -583.784615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.784615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.984615 (E_RNA) where: Base-Base interactions energy: -292.682 where: short stacking energy: -126.418 Base-Backbone interact. energy: -0.816 local terms energy: -198.486372 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -54.849 flat angles C4'-P-C4' energy: -50.902 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -22.759 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: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -550.368766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.368766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.768766 (E_RNA) where: Base-Base interactions energy: -286.931 where: short stacking energy: -124.227 Base-Backbone interact. energy: -1.605 local terms energy: -177.233714 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -40.933 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -14.566 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: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1061.325053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.325053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.725053 (E_RNA) where: Base-Base interactions energy: -665.152 where: short stacking energy: -294.495 Base-Backbone interact. energy: -0.127 local terms energy: -302.446648 where: bonds (distance) C4'-P energy: -57.988 bonds (distance) P-C4' energy: -49.904 flat angles C4'-P-C4' energy: -62.612 flat angles P-C4'-P energy: -39.682 tors. eta vs tors. theta energy: -92.261 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: 2, replica: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1022.084563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.084563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.484563 (E_RNA) where: Base-Base interactions energy: -640.961 where: short stacking energy: -279.995 Base-Backbone interact. energy: -2.200 local terms energy: -285.324246 where: bonds (distance) C4'-P energy: -50.597 bonds (distance) P-C4' energy: -56.627 flat angles C4'-P-C4' energy: -57.974 flat angles P-C4'-P energy: -38.668 tors. eta vs tors. theta energy: -81.460 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: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1002.816264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.816264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.216264 (E_RNA) where: Base-Base interactions energy: -625.153 where: short stacking energy: -263.113 Base-Backbone interact. energy: -0.321 local terms energy: -283.742757 where: bonds (distance) C4'-P energy: -48.868 bonds (distance) P-C4' energy: -48.917 flat angles C4'-P-C4' energy: -57.575 flat angles P-C4'-P energy: -45.531 tors. eta vs tors. theta energy: -82.852 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: 4, replica: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -996.155001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.155001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.555001 (E_RNA) where: Base-Base interactions energy: -624.812 where: short stacking energy: -274.862 Base-Backbone interact. energy: -0.325 local terms energy: -277.418146 where: bonds (distance) C4'-P energy: -55.802 bonds (distance) P-C4' energy: -48.322 flat angles C4'-P-C4' energy: -54.287 flat angles P-C4'-P energy: -39.157 tors. eta vs tors. theta energy: -79.850 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: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -966.813757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.813757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.813757 (E_RNA) where: Base-Base interactions energy: -593.069 where: short stacking energy: -262.250 Base-Backbone interact. energy: -0.687 local terms energy: -283.057955 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -52.551 flat angles C4'-P-C4' energy: -58.188 flat angles P-C4'-P energy: -41.076 tors. eta vs tors. theta energy: -84.931 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: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -861.554211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.554211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.354211 (E_RNA) where: Base-Base interactions energy: -517.663 where: short stacking energy: -223.547 Base-Backbone interact. energy: -1.368 local terms energy: -254.323229 where: bonds (distance) C4'-P energy: -48.821 bonds (distance) P-C4' energy: -54.072 flat angles C4'-P-C4' energy: -52.626 flat angles P-C4'-P energy: -36.889 tors. eta vs tors. theta energy: -61.915 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: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -787.115649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.115649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.115649 (E_RNA) where: Base-Base interactions energy: -474.720 where: short stacking energy: -186.974 Base-Backbone interact. energy: 0.044 local terms energy: -222.439677 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -50.978 flat angles C4'-P-C4' energy: -61.214 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -41.178 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: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -746.126629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.126629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.526629 (E_RNA) where: Base-Base interactions energy: -447.331 where: short stacking energy: -197.658 Base-Backbone interact. energy: -0.742 local terms energy: -204.453978 where: bonds (distance) C4'-P energy: -35.336 bonds (distance) P-C4' energy: -34.859 flat angles C4'-P-C4' energy: -47.876 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -54.852 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: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -635.873509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.873509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.073509 (E_RNA) where: Base-Base interactions energy: -344.015 where: short stacking energy: -159.350 Base-Backbone interact. energy: 0.160 local terms energy: -200.218478 where: bonds (distance) C4'-P energy: -45.882 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -31.409 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: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -540.553973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.553973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.153973 (E_RNA) where: Base-Base interactions energy: -271.934 where: short stacking energy: -113.783 Base-Backbone interact. energy: 0.280 local terms energy: -182.499639 where: bonds (distance) C4'-P energy: -49.629 bonds (distance) P-C4' energy: -47.605 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -15.136 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: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1057.728894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.728894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.128894 (E_RNA) where: Base-Base interactions energy: -650.862 where: short stacking energy: -291.116 Base-Backbone interact. energy: -0.429 local terms energy: -312.838672 where: bonds (distance) C4'-P energy: -57.631 bonds (distance) P-C4' energy: -65.790 flat angles C4'-P-C4' energy: -61.597 flat angles P-C4'-P energy: -43.150 tors. eta vs tors. theta energy: -84.670 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: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -998.675975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.675975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.075975 (E_RNA) where: Base-Base interactions energy: -622.487 where: short stacking energy: -245.541 Base-Backbone interact. energy: -1.803 local terms energy: -280.786603 where: bonds (distance) C4'-P energy: -55.044 bonds (distance) P-C4' energy: -50.543 flat angles C4'-P-C4' energy: -59.416 flat angles P-C4'-P energy: -41.481 tors. eta vs tors. theta energy: -74.303 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: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -995.880946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.880946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.280946 (E_RNA) where: Base-Base interactions energy: -630.668 where: short stacking energy: -261.492 Base-Backbone interact. energy: 0.366 local terms energy: -271.979435 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -48.955 flat angles C4'-P-C4' energy: -62.279 flat angles P-C4'-P energy: -40.978 tors. eta vs tors. theta energy: -80.256 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: 4, replica: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -993.035523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.035523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.235523 (E_RNA) where: Base-Base interactions energy: -641.971 where: short stacking energy: -277.947 Base-Backbone interact. energy: -0.082 local terms energy: -259.181861 where: bonds (distance) C4'-P energy: -47.023 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -48.657 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -81.338 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: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -965.738718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.738718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.138718 (E_RNA) where: Base-Base interactions energy: -597.408 where: short stacking energy: -247.019 Base-Backbone interact. energy: 0.283 local terms energy: -275.013678 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -52.850 flat angles C4'-P-C4' energy: -58.992 flat angles P-C4'-P energy: -37.096 tors. eta vs tors. theta energy: -80.557 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: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -835.996426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.996426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.396426 (E_RNA) where: Base-Base interactions energy: -506.752 where: short stacking energy: -208.025 Base-Backbone interact. energy: -0.516 local terms energy: -235.127858 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -51.090 flat angles P-C4'-P energy: -35.520 tors. eta vs tors. theta energy: -60.747 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: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -805.917094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.917094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.317094 (E_RNA) where: Base-Base interactions energy: -498.838 where: short stacking energy: -199.362 Base-Backbone interact. energy: -1.151 local terms energy: -212.328281 where: bonds (distance) C4'-P energy: -50.830 bonds (distance) P-C4' energy: -40.227 flat angles C4'-P-C4' energy: -48.508 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -44.365 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: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -732.599378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.599378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.999378 (E_RNA) where: Base-Base interactions energy: -417.518 where: short stacking energy: -162.668 Base-Backbone interact. energy: -1.083 local terms energy: -220.398963 where: bonds (distance) C4'-P energy: -50.551 bonds (distance) P-C4' energy: -48.399 flat angles C4'-P-C4' energy: -57.296 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -40.374 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: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -589.207207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.207207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.807207 (E_RNA) where: Base-Base interactions energy: -336.445 where: short stacking energy: -153.130 Base-Backbone interact. energy: 2.560 local terms energy: -168.923044 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -24.517 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: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -549.235128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.235128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.035128 (E_RNA) where: Base-Base interactions energy: -291.263 where: short stacking energy: -139.577 Base-Backbone interact. energy: -1.599 local terms energy: -177.172391 where: bonds (distance) C4'-P energy: -46.920 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -43.264 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -24.952 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: 235 Temperature: 0.900000 Total energy: -1068.523386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.523386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.723386 (E_RNA) where: Base-Base interactions energy: -665.593 where: short stacking energy: -280.279 Base-Backbone interact. energy: -1.026 local terms energy: -310.104119 where: bonds (distance) C4'-P energy: -58.966 bonds (distance) P-C4' energy: -63.248 flat angles C4'-P-C4' energy: -64.092 flat angles P-C4'-P energy: -40.822 tors. eta vs tors. theta energy: -82.976 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: 2, replica: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1041.287517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.287517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.687517 (E_RNA) where: Base-Base interactions energy: -649.097 where: short stacking energy: -280.287 Base-Backbone interact. energy: -1.650 local terms energy: -296.940347 where: bonds (distance) C4'-P energy: -61.524 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -59.079 flat angles P-C4'-P energy: -46.615 tors. eta vs tors. theta energy: -82.665 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: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1013.176525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.176525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.576525 (E_RNA) where: Base-Base interactions energy: -645.605 where: short stacking energy: -275.042 Base-Backbone interact. energy: -0.888 local terms energy: -273.083422 where: bonds (distance) C4'-P energy: -45.301 bonds (distance) P-C4' energy: -51.511 flat angles C4'-P-C4' energy: -57.013 flat angles P-C4'-P energy: -38.043 tors. eta vs tors. theta energy: -81.216 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: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -992.988155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.988155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.388155 (E_RNA) where: Base-Base interactions energy: -617.393 where: short stacking energy: -263.738 Base-Backbone interact. energy: 0.969 local terms energy: -282.963963 where: bonds (distance) C4'-P energy: -51.143 bonds (distance) P-C4' energy: -49.340 flat angles C4'-P-C4' energy: -56.646 flat angles P-C4'-P energy: -40.559 tors. eta vs tors. theta energy: -85.276 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: 5, replica: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -946.652550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.652550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.852550 (E_RNA) where: Base-Base interactions energy: -592.186 where: short stacking energy: -249.615 Base-Backbone interact. energy: 1.095 local terms energy: -263.761021 where: bonds (distance) C4'-P energy: -54.361 bonds (distance) P-C4' energy: -49.185 flat angles C4'-P-C4' energy: -53.119 flat angles P-C4'-P energy: -33.065 tors. eta vs tors. theta energy: -74.030 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: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -829.906468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.906468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.306468 (E_RNA) where: Base-Base interactions energy: -500.640 where: short stacking energy: -201.464 Base-Backbone interact. energy: 0.116 local terms energy: -235.782586 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -57.480 flat angles C4'-P-C4' energy: -50.739 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -53.434 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: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -811.878703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.878703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.078703 (E_RNA) where: Base-Base interactions energy: -496.183 where: short stacking energy: -196.368 Base-Backbone interact. energy: 2.908 local terms energy: -226.803094 where: bonds (distance) C4'-P energy: -40.144 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -62.543 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: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -585.818859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.818859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.818859 (E_RNA) where: Base-Base interactions energy: -290.153 where: short stacking energy: -137.808 Base-Backbone interact. energy: -0.884 local terms energy: -204.782176 where: bonds (distance) C4'-P energy: -55.541 bonds (distance) P-C4' energy: -49.413 flat angles C4'-P-C4' energy: -40.861 flat angles P-C4'-P energy: -32.101 tors. eta vs tors. theta energy: -26.867 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: 235 Temperature: 1.300000 Total energy: -679.769962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.769962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.169962 (E_RNA) where: Base-Base interactions energy: -379.484 where: short stacking energy: -149.880 Base-Backbone interact. energy: -0.825 local terms energy: -205.860948 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -52.784 flat angles P-C4'-P energy: -34.526 tors. eta vs tors. theta energy: -32.702 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: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -514.003604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.003604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.603604 (E_RNA) where: Base-Base interactions energy: -260.639 where: short stacking energy: -118.019 Base-Backbone interact. energy: -0.548 local terms energy: -175.416774 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -47.421 flat angles C4'-P-C4' energy: -41.130 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -11.789 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: 236 Temperature: 0.900000 Total energy: -1042.476647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.476647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.676647 (E_RNA) where: Base-Base interactions energy: -646.487 where: short stacking energy: -288.838 Base-Backbone interact. energy: -0.209 local terms energy: -303.980417 where: bonds (distance) C4'-P energy: -50.676 bonds (distance) P-C4' energy: -53.210 flat angles C4'-P-C4' energy: -70.385 flat angles P-C4'-P energy: -41.430 tors. eta vs tors. theta energy: -88.280 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: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1032.473987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.473987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.873987 (E_RNA) where: Base-Base interactions energy: -655.500 where: short stacking energy: -274.969 Base-Backbone interact. energy: -0.987 local terms energy: -282.387643 where: bonds (distance) C4'-P energy: -49.868 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -60.350 flat angles P-C4'-P energy: -45.323 tors. eta vs tors. theta energy: -79.112 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: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1008.112614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.112614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.512614 (E_RNA) where: Base-Base interactions energy: -623.234 where: short stacking energy: -267.790 Base-Backbone interact. energy: -1.161 local terms energy: -290.117368 where: bonds (distance) C4'-P energy: -49.357 bonds (distance) P-C4' energy: -53.981 flat angles C4'-P-C4' energy: -58.671 flat angles P-C4'-P energy: -44.310 tors. eta vs tors. theta energy: -83.798 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: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -996.715505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.715505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.115505 (E_RNA) where: Base-Base interactions energy: -623.028 where: short stacking energy: -273.737 Base-Backbone interact. energy: -0.143 local terms energy: -279.944464 where: bonds (distance) C4'-P energy: -46.922 bonds (distance) P-C4' energy: -48.713 flat angles C4'-P-C4' energy: -58.846 flat angles P-C4'-P energy: -39.002 tors. eta vs tors. theta energy: -86.461 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: 5, replica: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -939.185700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.185700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.385700 (E_RNA) where: Base-Base interactions energy: -591.107 where: short stacking energy: -251.030 Base-Backbone interact. energy: 0.278 local terms energy: -256.556379 where: bonds (distance) C4'-P energy: -47.347 bonds (distance) P-C4' energy: -47.106 flat angles C4'-P-C4' energy: -51.868 flat angles P-C4'-P energy: -37.120 tors. eta vs tors. theta energy: -73.115 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: 6, replica: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -843.081321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.081321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.081321 (E_RNA) where: Base-Base interactions energy: -513.811 where: short stacking energy: -208.546 Base-Backbone interact. energy: -0.473 local terms energy: -238.797493 where: bonds (distance) C4'-P energy: -50.087 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -57.572 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -55.504 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: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -774.002220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.002220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.202220 (E_RNA) where: Base-Base interactions energy: -455.301 where: short stacking energy: -187.319 Base-Backbone interact. energy: -0.615 local terms energy: -226.285729 where: bonds (distance) C4'-P energy: -48.224 bonds (distance) P-C4' energy: -49.274 flat angles C4'-P-C4' energy: -48.558 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -53.621 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: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -618.039671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.039671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.439671 (E_RNA) where: Base-Base interactions energy: -332.164 where: short stacking energy: -137.591 Base-Backbone interact. energy: 0.765 local terms energy: -193.041141 where: bonds (distance) C4'-P energy: -50.700 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -37.399 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -20.683 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: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -681.554702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.554702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.354702 (E_RNA) where: Base-Base interactions energy: -408.254 where: short stacking energy: -155.295 Base-Backbone interact. energy: -0.864 local terms energy: -184.236555 where: bonds (distance) C4'-P energy: -44.894 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -32.154 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: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -562.883220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.883220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.083220 (E_RNA) where: Base-Base interactions energy: -297.598 where: short stacking energy: -135.102 Base-Backbone interact. energy: 2.519 local terms energy: -185.004262 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -52.343 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -21.649 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: 237 Temperature: 0.900000 Total energy: -1058.631687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.631687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.031687 (E_RNA) where: Base-Base interactions energy: -667.655 where: short stacking energy: -285.032 Base-Backbone interact. energy: -1.127 local terms energy: -296.248930 where: bonds (distance) C4'-P energy: -59.795 bonds (distance) P-C4' energy: -50.026 flat angles C4'-P-C4' energy: -60.130 flat angles P-C4'-P energy: -38.314 tors. eta vs tors. theta energy: -87.984 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: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1033.608338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.608338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.808338 (E_RNA) where: Base-Base interactions energy: -644.988 where: short stacking energy: -292.553 Base-Backbone interact. energy: -0.598 local terms energy: -296.222902 where: bonds (distance) C4'-P energy: -54.071 bonds (distance) P-C4' energy: -53.057 flat angles C4'-P-C4' energy: -63.902 flat angles P-C4'-P energy: -39.545 tors. eta vs tors. theta energy: -85.648 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: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -984.921134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.921134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.121134 (E_RNA) where: Base-Base interactions energy: -607.232 where: short stacking energy: -258.392 Base-Backbone interact. energy: -0.124 local terms energy: -285.765020 where: bonds (distance) C4'-P energy: -55.846 bonds (distance) P-C4' energy: -50.307 flat angles C4'-P-C4' energy: -60.671 flat angles P-C4'-P energy: -40.361 tors. eta vs tors. theta energy: -78.579 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: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -993.953677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.953677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.353677 (E_RNA) where: Base-Base interactions energy: -618.477 where: short stacking energy: -266.854 Base-Backbone interact. energy: 0.308 local terms energy: -282.184732 where: bonds (distance) C4'-P energy: -50.576 bonds (distance) P-C4' energy: -56.674 flat angles C4'-P-C4' energy: -53.124 flat angles P-C4'-P energy: -37.261 tors. eta vs tors. theta energy: -84.551 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: 5, replica: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -921.658904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.658904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.858904 (E_RNA) where: Base-Base interactions energy: -565.811 where: short stacking energy: -248.310 Base-Backbone interact. energy: -0.128 local terms energy: -263.919895 where: bonds (distance) C4'-P energy: -50.987 bonds (distance) P-C4' energy: -46.772 flat angles C4'-P-C4' energy: -59.750 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -73.595 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: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -869.127272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.127272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.527272 (E_RNA) where: Base-Base interactions energy: -537.661 where: short stacking energy: -232.537 Base-Backbone interact. energy: -0.530 local terms energy: -237.335951 where: bonds (distance) C4'-P energy: -43.539 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -49.913 flat angles P-C4'-P energy: -36.438 tors. eta vs tors. theta energy: -59.865 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: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -788.634971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.634971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.834971 (E_RNA) where: Base-Base interactions energy: -456.772 where: short stacking energy: -214.981 Base-Backbone interact. energy: -0.122 local terms energy: -239.940661 where: bonds (distance) C4'-P energy: -34.689 bonds (distance) P-C4' energy: -55.987 flat angles C4'-P-C4' energy: -52.414 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: -63.242 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: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -733.937601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.937601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.137601 (E_RNA) where: Base-Base interactions energy: -432.010 where: short stacking energy: -187.957 Base-Backbone interact. energy: -1.073 local terms energy: -209.053924 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -48.561 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -46.491 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: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -598.661822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.661822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.861822 (E_RNA) where: Base-Base interactions energy: -313.832 where: short stacking energy: -129.713 Base-Backbone interact. energy: -1.803 local terms energy: -191.226767 where: bonds (distance) C4'-P energy: -55.571 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -18.056 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: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -558.203514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.203514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.203514 (E_RNA) where: Base-Base interactions energy: -281.728 where: short stacking energy: -117.823 Base-Backbone interact. energy: -0.576 local terms energy: -185.899010 where: bonds (distance) C4'-P energy: -38.166 bonds (distance) P-C4' energy: -53.528 flat angles C4'-P-C4' energy: -45.359 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -19.531 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: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1065.026280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.026280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.426280 (E_RNA) where: Base-Base interactions energy: -665.759 where: short stacking energy: -292.152 Base-Backbone interact. energy: -0.558 local terms energy: -305.108395 where: bonds (distance) C4'-P energy: -51.482 bonds (distance) P-C4' energy: -54.389 flat angles C4'-P-C4' energy: -66.056 flat angles P-C4'-P energy: -40.356 tors. eta vs tors. theta energy: -92.825 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: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1029.894793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.894793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.294793 (E_RNA) where: Base-Base interactions energy: -638.196 where: short stacking energy: -274.534 Base-Backbone interact. energy: -0.222 local terms energy: -297.876999 where: bonds (distance) C4'-P energy: -53.476 bonds (distance) P-C4' energy: -58.259 flat angles C4'-P-C4' energy: -57.511 flat angles P-C4'-P energy: -41.749 tors. eta vs tors. theta energy: -86.882 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: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1009.840587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.840587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.040587 (E_RNA) where: Base-Base interactions energy: -628.077 where: short stacking energy: -277.406 Base-Backbone interact. energy: -1.701 local terms energy: -288.262907 where: bonds (distance) C4'-P energy: -55.774 bonds (distance) P-C4' energy: -46.000 flat angles C4'-P-C4' energy: -59.228 flat angles P-C4'-P energy: -41.383 tors. eta vs tors. theta energy: -85.878 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: 4, replica: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -963.311136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.311136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.511136 (E_RNA) where: Base-Base interactions energy: -606.596 where: short stacking energy: -258.541 Base-Backbone interact. energy: -0.740 local terms energy: -264.174298 where: bonds (distance) C4'-P energy: -50.384 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -61.737 flat angles P-C4'-P energy: -42.778 tors. eta vs tors. theta energy: -69.096 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: 5, replica: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -914.567920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.567920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.767920 (E_RNA) where: Base-Base interactions energy: -569.775 where: short stacking energy: -248.260 Base-Backbone interact. energy: -0.957 local terms energy: -252.036323 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -54.555 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -75.743 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: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -856.298149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.298149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.698149 (E_RNA) where: Base-Base interactions energy: -520.532 where: short stacking energy: -241.570 Base-Backbone interact. energy: -0.528 local terms energy: -241.638514 where: bonds (distance) C4'-P energy: -46.587 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -65.730 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: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -847.106796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.106796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.706796 (E_RNA) where: Base-Base interactions energy: -528.149 where: short stacking energy: -213.390 Base-Backbone interact. energy: -0.272 local terms energy: -232.285692 where: bonds (distance) C4'-P energy: -46.086 bonds (distance) P-C4' energy: -34.728 flat angles C4'-P-C4' energy: -55.428 flat angles P-C4'-P energy: -33.667 tors. eta vs tors. theta energy: -62.377 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: 238 Temperature: 1.250000 Total energy: -785.399938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.399938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.399938 (E_RNA) where: Base-Base interactions energy: -478.964 where: short stacking energy: -208.654 Base-Backbone interact. energy: -1.293 local terms energy: -215.143072 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -47.507 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -52.479 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: 238 Temperature: 1.300000 Total energy: -546.264768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.264768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.664768 (E_RNA) where: Base-Base interactions energy: -276.100 where: short stacking energy: -121.211 Base-Backbone interact. energy: -1.883 local terms energy: -174.681947 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -39.664 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -17.958 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: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -551.797305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.797305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.797305 (E_RNA) where: Base-Base interactions energy: -278.032 where: short stacking energy: -118.373 Base-Backbone interact. energy: -2.002 local terms energy: -181.763639 where: bonds (distance) C4'-P energy: -48.004 bonds (distance) P-C4' energy: -48.900 flat angles C4'-P-C4' energy: -41.383 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -22.348 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: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1045.680293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.680293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.680293 (E_RNA) where: Base-Base interactions energy: -653.419 where: short stacking energy: -283.885 Base-Backbone interact. energy: -0.507 local terms energy: -301.753938 where: bonds (distance) C4'-P energy: -55.981 bonds (distance) P-C4' energy: -49.387 flat angles C4'-P-C4' energy: -61.295 flat angles P-C4'-P energy: -45.610 tors. eta vs tors. theta energy: -89.480 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: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1054.074506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.074506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.474506 (E_RNA) where: Base-Base interactions energy: -656.010 where: short stacking energy: -276.021 Base-Backbone interact. energy: -1.097 local terms energy: -303.367479 where: bonds (distance) C4'-P energy: -55.528 bonds (distance) P-C4' energy: -58.187 flat angles C4'-P-C4' energy: -59.976 flat angles P-C4'-P energy: -39.805 tors. eta vs tors. theta energy: -89.872 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: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -999.312982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.312982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.712982 (E_RNA) where: Base-Base interactions energy: -600.839 where: short stacking energy: -269.661 Base-Backbone interact. energy: -0.791 local terms energy: -304.082717 where: bonds (distance) C4'-P energy: -60.273 bonds (distance) P-C4' energy: -59.317 flat angles C4'-P-C4' energy: -61.075 flat angles P-C4'-P energy: -40.890 tors. eta vs tors. theta energy: -82.528 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: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -993.282428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.282428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.682428 (E_RNA) where: Base-Base interactions energy: -597.709 where: short stacking energy: -262.835 Base-Backbone interact. energy: 0.086 local terms energy: -302.059445 where: bonds (distance) C4'-P energy: -59.361 bonds (distance) P-C4' energy: -57.971 flat angles C4'-P-C4' energy: -56.917 flat angles P-C4'-P energy: -48.083 tors. eta vs tors. theta energy: -79.727 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: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -925.582875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.582875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.782875 (E_RNA) where: Base-Base interactions energy: -572.156 where: short stacking energy: -248.896 Base-Backbone interact. energy: -0.791 local terms energy: -260.835714 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -47.617 flat angles C4'-P-C4' energy: -59.101 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -72.160 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: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -855.107081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.107081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.307081 (E_RNA) where: Base-Base interactions energy: -526.241 where: short stacking energy: -228.514 Base-Backbone interact. energy: -0.920 local terms energy: -236.146409 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -49.985 flat angles C4'-P-C4' energy: -46.231 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -61.554 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: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -824.012605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.012605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.412605 (E_RNA) where: Base-Base interactions energy: -493.388 where: short stacking energy: -189.947 Base-Backbone interact. energy: -0.946 local terms energy: -236.078051 where: bonds (distance) C4'-P energy: -50.301 bonds (distance) P-C4' energy: -44.478 flat angles C4'-P-C4' energy: -48.958 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -58.870 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: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -740.917613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.917613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.317613 (E_RNA) where: Base-Base interactions energy: -445.935 where: short stacking energy: -181.436 Base-Backbone interact. energy: 3.126 local terms energy: -204.509178 where: bonds (distance) C4'-P energy: -43.231 bonds (distance) P-C4' energy: -40.781 flat angles C4'-P-C4' energy: -53.501 flat angles P-C4'-P energy: -31.469 tors. eta vs tors. theta energy: -35.527 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: 239 Temperature: 1.300000 Total energy: -593.190394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.190394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.990394 (E_RNA) where: Base-Base interactions energy: -314.903 where: short stacking energy: -138.220 Base-Backbone interact. energy: 1.628 local terms energy: -191.715195 where: bonds (distance) C4'-P energy: -46.032 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -32.354 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: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -577.310435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.310435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.710435 (E_RNA) where: Base-Base interactions energy: -303.402 where: short stacking energy: -140.023 Base-Backbone interact. energy: 0.574 local terms energy: -180.881693 where: bonds (distance) C4'-P energy: -34.865 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -43.076 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -25.255 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: 240 Temperature: 0.900000 Total energy: -1068.703836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.703836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.103836 (E_RNA) where: Base-Base interactions energy: -669.184 where: short stacking energy: -293.452 Base-Backbone interact. energy: -0.325 local terms energy: -305.594366 where: bonds (distance) C4'-P energy: -48.684 bonds (distance) P-C4' energy: -60.415 flat angles C4'-P-C4' energy: -60.831 flat angles P-C4'-P energy: -43.781 tors. eta vs tors. theta energy: -91.882 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: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1051.307026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.307026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.707026 (E_RNA) where: Base-Base interactions energy: -666.096 where: short stacking energy: -270.443 Base-Backbone interact. energy: -0.332 local terms energy: -291.279250 where: bonds (distance) C4'-P energy: -53.686 bonds (distance) P-C4' energy: -50.307 flat angles C4'-P-C4' energy: -59.143 flat angles P-C4'-P energy: -38.240 tors. eta vs tors. theta energy: -89.903 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: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -996.460283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.460283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.860283 (E_RNA) where: Base-Base interactions energy: -625.011 where: short stacking energy: -278.879 Base-Backbone interact. energy: 1.081 local terms energy: -278.929930 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -54.346 flat angles P-C4'-P energy: -46.661 tors. eta vs tors. theta energy: -83.501 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: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -974.621199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.621199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.621199 (E_RNA) where: Base-Base interactions energy: -589.430 where: short stacking energy: -258.358 Base-Backbone interact. energy: -0.994 local terms energy: -294.197377 where: bonds (distance) C4'-P energy: -49.672 bonds (distance) P-C4' energy: -60.534 flat angles C4'-P-C4' energy: -58.338 flat angles P-C4'-P energy: -41.857 tors. eta vs tors. theta energy: -83.796 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: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -882.368148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.368148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.568148 (E_RNA) where: Base-Base interactions energy: -532.759 where: short stacking energy: -241.847 Base-Backbone interact. energy: -1.676 local terms energy: -256.132983 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -54.297 flat angles C4'-P-C4' energy: -49.892 flat angles P-C4'-P energy: -36.112 tors. eta vs tors. theta energy: -69.938 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: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -888.409938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.409938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.609938 (E_RNA) where: Base-Base interactions energy: -540.805 where: short stacking energy: -232.412 Base-Backbone interact. energy: 0.464 local terms energy: -256.268327 where: bonds (distance) C4'-P energy: -49.372 bonds (distance) P-C4' energy: -50.753 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -74.220 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: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -830.877967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.877967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.077967 (E_RNA) where: Base-Base interactions energy: -503.121 where: short stacking energy: -225.123 Base-Backbone interact. energy: -0.549 local terms energy: -235.407870 where: bonds (distance) C4'-P energy: -35.766 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -57.864 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -70.633 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: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -714.396818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.396818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.796818 (E_RNA) where: Base-Base interactions energy: -415.891 where: short stacking energy: -165.880 Base-Backbone interact. energy: 2.692 local terms energy: -207.597602 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -47.600 flat angles P-C4'-P energy: -32.217 tors. eta vs tors. theta energy: -36.008 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: 240 Temperature: 1.300000 Total energy: -579.597192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.597192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.797192 (E_RNA) where: Base-Base interactions energy: -292.134 where: short stacking energy: -135.184 Base-Backbone interact. energy: 0.176 local terms energy: -195.838904 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -40.463 tors. eta vs tors. theta energy: -36.293 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: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -594.300662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.300662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.700662 (E_RNA) where: Base-Base interactions energy: -305.077 where: short stacking energy: -153.374 Base-Backbone interact. energy: -1.626 local terms energy: -193.997730 where: bonds (distance) C4'-P energy: -53.524 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -42.174 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -33.977 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: 241 Temperature: 0.900000 Total energy: -1070.871066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.871066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.071066 (E_RNA) where: Base-Base interactions energy: -670.207 where: short stacking energy: -287.149 Base-Backbone interact. energy: -1.283 local terms energy: -307.581201 where: bonds (distance) C4'-P energy: -54.538 bonds (distance) P-C4' energy: -57.216 flat angles C4'-P-C4' energy: -65.872 flat angles P-C4'-P energy: -43.835 tors. eta vs tors. theta energy: -86.121 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: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1020.272082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.272082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.472082 (E_RNA) where: Base-Base interactions energy: -636.127 where: short stacking energy: -272.122 Base-Backbone interact. energy: -0.812 local terms energy: -291.533435 where: bonds (distance) C4'-P energy: -58.662 bonds (distance) P-C4' energy: -51.282 flat angles C4'-P-C4' energy: -53.685 flat angles P-C4'-P energy: -43.117 tors. eta vs tors. theta energy: -84.786 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: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1032.586029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.586029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.986029 (E_RNA) where: Base-Base interactions energy: -652.612 where: short stacking energy: -284.431 Base-Backbone interact. energy: 1.064 local terms energy: -287.438703 where: bonds (distance) C4'-P energy: -36.681 bonds (distance) P-C4' energy: -51.973 flat angles C4'-P-C4' energy: -58.739 flat angles P-C4'-P energy: -47.391 tors. eta vs tors. theta energy: -92.655 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: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -984.996460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.996460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.396460 (E_RNA) where: Base-Base interactions energy: -617.455 where: short stacking energy: -241.103 Base-Backbone interact. energy: -2.113 local terms energy: -271.829271 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -56.382 flat angles C4'-P-C4' energy: -61.022 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -80.579 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: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -881.540733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.540733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.540733 (E_RNA) where: Base-Base interactions energy: -523.348 where: short stacking energy: -237.326 Base-Backbone interact. energy: -0.153 local terms energy: -268.039208 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -58.528 flat angles C4'-P-C4' energy: -58.609 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -72.499 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: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -859.417481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.417481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.817481 (E_RNA) where: Base-Base interactions energy: -520.323 where: short stacking energy: -228.523 Base-Backbone interact. energy: -1.915 local terms energy: -252.579306 where: bonds (distance) C4'-P energy: -52.270 bonds (distance) P-C4' energy: -48.774 flat angles C4'-P-C4' energy: -52.810 flat angles P-C4'-P energy: -35.826 tors. eta vs tors. theta energy: -62.898 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: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -861.621013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.621013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.021013 (E_RNA) where: Base-Base interactions energy: -524.040 where: short stacking energy: -223.506 Base-Backbone interact. energy: -0.686 local terms energy: -243.295280 where: bonds (distance) C4'-P energy: -42.448 bonds (distance) P-C4' energy: -54.844 flat angles C4'-P-C4' energy: -47.505 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -66.509 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: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -706.542635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.542635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.742635 (E_RNA) where: Base-Base interactions energy: -412.263 where: short stacking energy: -163.601 Base-Backbone interact. energy: -1.412 local terms energy: -201.067386 where: bonds (distance) C4'-P energy: -49.114 bonds (distance) P-C4' energy: -55.878 flat angles C4'-P-C4' energy: -39.665 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -29.579 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: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -588.534143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.534143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.934143 (E_RNA) where: Base-Base interactions energy: -304.909 where: short stacking energy: -145.452 Base-Backbone interact. energy: -0.282 local terms energy: -189.743352 where: bonds (distance) C4'-P energy: -34.152 bonds (distance) P-C4' energy: -53.312 flat angles C4'-P-C4' energy: -45.868 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -26.637 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: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -590.979777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.979777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.179777 (E_RNA) where: Base-Base interactions energy: -332.630 where: short stacking energy: -142.225 Base-Backbone interact. energy: -0.483 local terms energy: -166.067259 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -37.619 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -27.117 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: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1062.627424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.627424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.027424 (E_RNA) where: Base-Base interactions energy: -668.735 where: short stacking energy: -298.401 Base-Backbone interact. energy: -0.689 local terms energy: -299.603344 where: bonds (distance) C4'-P energy: -54.866 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -66.636 flat angles P-C4'-P energy: -48.480 tors. eta vs tors. theta energy: -85.568 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: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1036.490353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.490353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.890353 (E_RNA) where: Base-Base interactions energy: -657.988 where: short stacking energy: -297.307 Base-Backbone interact. energy: -1.759 local terms energy: -283.143493 where: bonds (distance) C4'-P energy: -47.127 bonds (distance) P-C4' energy: -49.071 flat angles C4'-P-C4' energy: -57.505 flat angles P-C4'-P energy: -48.182 tors. eta vs tors. theta energy: -81.258 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: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1039.565914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.565914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.965914 (E_RNA) where: Base-Base interactions energy: -645.378 where: short stacking energy: -271.925 Base-Backbone interact. energy: 0.501 local terms energy: -301.089586 where: bonds (distance) C4'-P energy: -49.315 bonds (distance) P-C4' energy: -53.489 flat angles C4'-P-C4' energy: -65.345 flat angles P-C4'-P energy: -45.964 tors. eta vs tors. theta energy: -86.977 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: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -982.130579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.130579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.530579 (E_RNA) where: Base-Base interactions energy: -615.775 where: short stacking energy: -256.511 Base-Backbone interact. energy: -0.954 local terms energy: -271.801362 where: bonds (distance) C4'-P energy: -50.326 bonds (distance) P-C4' energy: -44.131 flat angles C4'-P-C4' energy: -59.034 flat angles P-C4'-P energy: -43.733 tors. eta vs tors. theta energy: -74.577 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: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -876.200370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.200370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.400370 (E_RNA) where: Base-Base interactions energy: -527.625 where: short stacking energy: -231.456 Base-Backbone interact. energy: 1.153 local terms energy: -257.928920 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -50.609 flat angles C4'-P-C4' energy: -56.463 flat angles P-C4'-P energy: -43.501 tors. eta vs tors. theta energy: -64.708 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: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -868.554571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.554571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.754571 (E_RNA) where: Base-Base interactions energy: -529.136 where: short stacking energy: -233.943 Base-Backbone interact. energy: -1.366 local terms energy: -246.252823 where: bonds (distance) C4'-P energy: -50.127 bonds (distance) P-C4' energy: -52.398 flat angles C4'-P-C4' energy: -51.870 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -60.873 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: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -800.528005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.528005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.728005 (E_RNA) where: Base-Base interactions energy: -496.800 where: short stacking energy: -216.369 Base-Backbone interact. energy: -0.731 local terms energy: -211.197074 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -62.871 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -56.376 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: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -728.071446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.071446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.471446 (E_RNA) where: Base-Base interactions energy: -434.707 where: short stacking energy: -187.091 Base-Backbone interact. energy: 2.938 local terms energy: -202.702953 where: bonds (distance) C4'-P energy: -50.516 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -47.667 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -42.814 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: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -628.457742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.457742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.457742 (E_RNA) where: Base-Base interactions energy: -340.610 where: short stacking energy: -145.893 Base-Backbone interact. energy: 0.220 local terms energy: -198.067424 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -50.401 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -40.875 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: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -570.169324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.169324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.369324 (E_RNA) where: Base-Base interactions energy: -300.012 where: short stacking energy: -139.290 Base-Backbone interact. energy: 0.113 local terms energy: -178.469903 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -37.179 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -23.854 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: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1062.453475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.453475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.853475 (E_RNA) where: Base-Base interactions energy: -659.785 where: short stacking energy: -299.767 Base-Backbone interact. energy: -0.699 local terms energy: -308.370013 where: bonds (distance) C4'-P energy: -58.161 bonds (distance) P-C4' energy: -58.821 flat angles C4'-P-C4' energy: -57.737 flat angles P-C4'-P energy: -41.039 tors. eta vs tors. theta energy: -92.613 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: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1007.971902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.971902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.171902 (E_RNA) where: Base-Base interactions energy: -625.174 where: short stacking energy: -272.496 Base-Backbone interact. energy: 0.263 local terms energy: -291.260778 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -60.886 flat angles C4'-P-C4' energy: -58.441 flat angles P-C4'-P energy: -43.452 tors. eta vs tors. theta energy: -84.470 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: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1031.890029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.890029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.290029 (E_RNA) where: Base-Base interactions energy: -632.176 where: short stacking energy: -274.321 Base-Backbone interact. energy: -0.980 local terms energy: -305.133254 where: bonds (distance) C4'-P energy: -50.206 bonds (distance) P-C4' energy: -54.785 flat angles C4'-P-C4' energy: -67.235 flat angles P-C4'-P energy: -43.279 tors. eta vs tors. theta energy: -89.628 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: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -983.569330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.569330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.769330 (E_RNA) where: Base-Base interactions energy: -633.009 where: short stacking energy: -266.711 Base-Backbone interact. energy: -2.386 local terms energy: -256.373766 where: bonds (distance) C4'-P energy: -46.927 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -54.122 flat angles P-C4'-P energy: -36.845 tors. eta vs tors. theta energy: -70.506 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: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -859.937196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.937196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.937196 (E_RNA) where: Base-Base interactions energy: -501.671 where: short stacking energy: -216.095 Base-Backbone interact. energy: -0.309 local terms energy: -267.957114 where: bonds (distance) C4'-P energy: -51.912 bonds (distance) P-C4' energy: -46.416 flat angles C4'-P-C4' energy: -59.900 flat angles P-C4'-P energy: -40.135 tors. eta vs tors. theta energy: -69.595 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: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -877.568703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.568703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.968703 (E_RNA) where: Base-Base interactions energy: -526.705 where: short stacking energy: -228.902 Base-Backbone interact. energy: -0.663 local terms energy: -256.599908 where: bonds (distance) C4'-P energy: -52.964 bonds (distance) P-C4' energy: -46.561 flat angles C4'-P-C4' energy: -64.372 flat angles P-C4'-P energy: -33.352 tors. eta vs tors. theta energy: -59.350 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: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -823.024376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.024376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.424376 (E_RNA) where: Base-Base interactions energy: -499.532 where: short stacking energy: -208.195 Base-Backbone interact. energy: 1.905 local terms energy: -231.797588 where: bonds (distance) C4'-P energy: -51.221 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -65.164 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -45.955 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: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -730.631094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.631094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.031094 (E_RNA) where: Base-Base interactions energy: -437.141 where: short stacking energy: -171.805 Base-Backbone interact. energy: 1.913 local terms energy: -201.802640 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -50.846 flat angles C4'-P-C4' energy: -49.741 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -35.364 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: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -611.345056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.345056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.545056 (E_RNA) where: Base-Base interactions energy: -333.560 where: short stacking energy: -158.639 Base-Backbone interact. energy: 0.188 local terms energy: -186.172899 where: bonds (distance) C4'-P energy: -50.121 bonds (distance) P-C4' energy: -34.247 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -39.727 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: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -574.481881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.481881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.681881 (E_RNA) where: Base-Base interactions energy: -297.985 where: short stacking energy: -152.395 Base-Backbone interact. energy: -0.403 local terms energy: -184.293757 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -43.437 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -32.034 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: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1072.223951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.223951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.423951 (E_RNA) where: Base-Base interactions energy: -670.484 where: short stacking energy: -287.389 Base-Backbone interact. energy: -0.487 local terms energy: -309.452441 where: bonds (distance) C4'-P energy: -60.623 bonds (distance) P-C4' energy: -54.315 flat angles C4'-P-C4' energy: -61.945 flat angles P-C4'-P energy: -43.925 tors. eta vs tors. theta energy: -88.645 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: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1018.890129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.890129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.490129 (E_RNA) where: Base-Base interactions energy: -643.467 where: short stacking energy: -279.033 Base-Backbone interact. energy: -0.646 local terms energy: -288.377917 where: bonds (distance) C4'-P energy: -48.338 bonds (distance) P-C4' energy: -55.302 flat angles C4'-P-C4' energy: -62.404 flat angles P-C4'-P energy: -43.851 tors. eta vs tors. theta energy: -78.483 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: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1017.614249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.614249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.014249 (E_RNA) where: Base-Base interactions energy: -633.143 where: short stacking energy: -275.003 Base-Backbone interact. energy: 0.580 local terms energy: -291.450724 where: bonds (distance) C4'-P energy: -50.249 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -60.624 flat angles P-C4'-P energy: -46.441 tors. eta vs tors. theta energy: -87.700 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: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -953.988638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.988638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.988638 (E_RNA) where: Base-Base interactions energy: -598.229 where: short stacking energy: -259.946 Base-Backbone interact. energy: -0.296 local terms energy: -265.464070 where: bonds (distance) C4'-P energy: -52.682 bonds (distance) P-C4' energy: -55.797 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -85.384 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: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -923.419816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.419816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.819816 (E_RNA) where: Base-Base interactions energy: -567.381 where: short stacking energy: -251.998 Base-Backbone interact. energy: 1.605 local terms energy: -264.044280 where: bonds (distance) C4'-P energy: -53.436 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -56.300 flat angles P-C4'-P energy: -40.605 tors. eta vs tors. theta energy: -79.583 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: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -837.250863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.250863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.650863 (E_RNA) where: Base-Base interactions energy: -505.814 where: short stacking energy: -231.649 Base-Backbone interact. energy: -0.878 local terms energy: -236.958891 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -51.220 flat angles C4'-P-C4' energy: -51.775 flat angles P-C4'-P energy: -40.697 tors. eta vs tors. theta energy: -63.033 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: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -848.418590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.418590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.418590 (E_RNA) where: Base-Base interactions energy: -505.975 where: short stacking energy: -232.177 Base-Backbone interact. energy: -1.065 local terms energy: -251.378854 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -54.581 flat angles C4'-P-C4' energy: -50.592 flat angles P-C4'-P energy: -35.751 tors. eta vs tors. theta energy: -70.378 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: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -692.782336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.782336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.382336 (E_RNA) where: Base-Base interactions energy: -411.092 where: short stacking energy: -158.822 Base-Backbone interact. energy: -2.033 local terms energy: -193.256939 where: bonds (distance) C4'-P energy: -44.754 bonds (distance) P-C4' energy: -51.547 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -30.222 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: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -584.738416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.738416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.738416 (E_RNA) where: Base-Base interactions energy: -298.038 where: short stacking energy: -137.116 Base-Backbone interact. energy: -0.352 local terms energy: -196.348751 where: bonds (distance) C4'-P energy: -48.644 bonds (distance) P-C4' energy: -50.847 flat angles C4'-P-C4' energy: -52.376 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -28.495 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: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -562.749096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.749096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.949096 (E_RNA) where: Base-Base interactions energy: -281.641 where: short stacking energy: -145.790 Base-Backbone interact. energy: -0.567 local terms energy: -188.741611 where: bonds (distance) C4'-P energy: -48.815 bonds (distance) P-C4' energy: -36.224 flat angles C4'-P-C4' energy: -40.751 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -35.923 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: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1078.155893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.155893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.555893 (E_RNA) where: Base-Base interactions energy: -667.707 where: short stacking energy: -294.283 Base-Backbone interact. energy: -1.470 local terms energy: -315.379628 where: bonds (distance) C4'-P energy: -58.057 bonds (distance) P-C4' energy: -61.108 flat angles C4'-P-C4' energy: -64.157 flat angles P-C4'-P energy: -47.079 tors. eta vs tors. theta energy: -84.979 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: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1028.329334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.329334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.329334 (E_RNA) where: Base-Base interactions energy: -627.526 where: short stacking energy: -274.651 Base-Backbone interact. energy: -0.141 local terms energy: -310.662490 where: bonds (distance) C4'-P energy: -61.096 bonds (distance) P-C4' energy: -60.718 flat angles C4'-P-C4' energy: -60.041 flat angles P-C4'-P energy: -40.386 tors. eta vs tors. theta energy: -88.422 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: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1018.057015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.057015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.257015 (E_RNA) where: Base-Base interactions energy: -649.457 where: short stacking energy: -281.235 Base-Backbone interact. energy: -1.135 local terms energy: -275.665734 where: bonds (distance) C4'-P energy: -55.104 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -56.661 flat angles P-C4'-P energy: -37.904 tors. eta vs tors. theta energy: -83.454 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: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -960.871160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.871160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.671160 (E_RNA) where: Base-Base interactions energy: -616.790 where: short stacking energy: -259.160 Base-Backbone interact. energy: -0.276 local terms energy: -255.605829 where: bonds (distance) C4'-P energy: -44.153 bonds (distance) P-C4' energy: -44.851 flat angles C4'-P-C4' energy: -59.244 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -73.688 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: 245 Temperature: 1.100000 Total energy: -882.241657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.241657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.441657 (E_RNA) where: Base-Base interactions energy: -534.041 where: short stacking energy: -235.899 Base-Backbone interact. energy: -0.383 local terms energy: -256.017160 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -48.110 flat angles C4'-P-C4' energy: -54.007 flat angles P-C4'-P energy: -44.089 tors. eta vs tors. theta energy: -67.825 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: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -864.015644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.015644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.015644 (E_RNA) where: Base-Base interactions energy: -522.386 where: short stacking energy: -226.301 Base-Backbone interact. energy: -1.007 local terms energy: -250.623172 where: bonds (distance) C4'-P energy: -50.025 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -52.171 flat angles P-C4'-P energy: -36.420 tors. eta vs tors. theta energy: -66.493 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: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -845.550519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.550519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.350519 (E_RNA) where: Base-Base interactions energy: -509.197 where: short stacking energy: -224.154 Base-Backbone interact. energy: 2.570 local terms energy: -250.723935 where: bonds (distance) C4'-P energy: -41.581 bonds (distance) P-C4' energy: -51.344 flat angles C4'-P-C4' energy: -57.819 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -69.101 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: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -724.353893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.353893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.953893 (E_RNA) where: Base-Base interactions energy: -421.354 where: short stacking energy: -163.470 Base-Backbone interact. energy: 0.524 local terms energy: -217.124252 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -47.375 flat angles C4'-P-C4' energy: -60.858 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -31.262 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: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -584.926939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.926939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.726939 (E_RNA) where: Base-Base interactions energy: -321.376 where: short stacking energy: -126.431 Base-Backbone interact. energy: 0.082 local terms energy: -175.432418 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -45.349 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -18.950 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: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -574.170885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.170885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.370885 (E_RNA) where: Base-Base interactions energy: -301.834 where: short stacking energy: -122.390 Base-Backbone interact. energy: 4.971 local terms energy: -185.508294 where: bonds (distance) C4'-P energy: -47.384 bonds (distance) P-C4' energy: -49.031 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -25.527 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: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1060.315379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.315379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.715379 (E_RNA) where: Base-Base interactions energy: -656.227 where: short stacking energy: -298.851 Base-Backbone interact. energy: -0.328 local terms energy: -310.160391 where: bonds (distance) C4'-P energy: -57.183 bonds (distance) P-C4' energy: -58.012 flat angles C4'-P-C4' energy: -57.354 flat angles P-C4'-P energy: -42.875 tors. eta vs tors. theta energy: -94.737 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: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1030.164749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.164749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.364749 (E_RNA) where: Base-Base interactions energy: -640.853 where: short stacking energy: -278.970 Base-Backbone interact. energy: -0.441 local terms energy: -297.071624 where: bonds (distance) C4'-P energy: -46.914 bonds (distance) P-C4' energy: -54.630 flat angles C4'-P-C4' energy: -59.486 flat angles P-C4'-P energy: -45.039 tors. eta vs tors. theta energy: -91.003 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: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -993.323602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.323602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.723602 (E_RNA) where: Base-Base interactions energy: -607.576 where: short stacking energy: -272.007 Base-Backbone interact. energy: -0.281 local terms energy: -291.866570 where: bonds (distance) C4'-P energy: -54.161 bonds (distance) P-C4' energy: -56.248 flat angles C4'-P-C4' energy: -66.955 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -80.149 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: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1007.693498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.693498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.893498 (E_RNA) where: Base-Base interactions energy: -633.104 where: short stacking energy: -260.171 Base-Backbone interact. energy: -0.778 local terms energy: -282.011865 where: bonds (distance) C4'-P energy: -58.240 bonds (distance) P-C4' energy: -55.477 flat angles C4'-P-C4' energy: -53.631 flat angles P-C4'-P energy: -37.329 tors. eta vs tors. theta energy: -77.335 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: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -914.897111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.897111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.497111 (E_RNA) where: Base-Base interactions energy: -557.953 where: short stacking energy: -229.844 Base-Backbone interact. energy: -1.708 local terms energy: -268.836082 where: bonds (distance) C4'-P energy: -45.434 bonds (distance) P-C4' energy: -52.231 flat angles C4'-P-C4' energy: -61.478 flat angles P-C4'-P energy: -36.372 tors. eta vs tors. theta energy: -73.321 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: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -868.917377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.917377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.917377 (E_RNA) where: Base-Base interactions energy: -520.020 where: short stacking energy: -229.656 Base-Backbone interact. energy: -0.099 local terms energy: -258.798017 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -56.825 flat angles P-C4'-P energy: -35.438 tors. eta vs tors. theta energy: -71.038 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: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -841.812438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.812438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.212438 (E_RNA) where: Base-Base interactions energy: -496.663 where: short stacking energy: -216.280 Base-Backbone interact. energy: 1.373 local terms energy: -252.922320 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -60.923 flat angles C4'-P-C4' energy: -52.635 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -66.032 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: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -700.800414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.800414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.200414 (E_RNA) where: Base-Base interactions energy: -397.137 where: short stacking energy: -170.633 Base-Backbone interact. energy: -0.183 local terms energy: -218.880664 where: bonds (distance) C4'-P energy: -48.052 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -51.043 flat angles P-C4'-P energy: -41.369 tors. eta vs tors. theta energy: -33.009 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: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -598.794865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.794865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.994865 (E_RNA) where: Base-Base interactions energy: -289.715 where: short stacking energy: -141.442 Base-Backbone interact. energy: 1.760 local terms energy: -219.039995 where: bonds (distance) C4'-P energy: -52.035 bonds (distance) P-C4' energy: -54.208 flat angles C4'-P-C4' energy: -46.912 flat angles P-C4'-P energy: -41.137 tors. eta vs tors. theta energy: -24.748 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: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -556.531245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.531245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.531245 (E_RNA) where: Base-Base interactions energy: -286.273 where: short stacking energy: -141.102 Base-Backbone interact. energy: 1.478 local terms energy: -181.737134 where: bonds (distance) C4'-P energy: -47.023 bonds (distance) P-C4' energy: -49.063 flat angles C4'-P-C4' energy: -44.030 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -23.350 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: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1056.973196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.973196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.373196 (E_RNA) where: Base-Base interactions energy: -669.725 where: short stacking energy: -294.930 Base-Backbone interact. energy: -0.547 local terms energy: -293.100726 where: bonds (distance) C4'-P energy: -55.207 bonds (distance) P-C4' energy: -56.823 flat angles C4'-P-C4' energy: -56.375 flat angles P-C4'-P energy: -36.256 tors. eta vs tors. theta energy: -88.440 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: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1026.946472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.946472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.146472 (E_RNA) where: Base-Base interactions energy: -619.919 where: short stacking energy: -284.259 Base-Backbone interact. energy: -1.315 local terms energy: -313.912542 where: bonds (distance) C4'-P energy: -56.583 bonds (distance) P-C4' energy: -53.322 flat angles C4'-P-C4' energy: -59.481 flat angles P-C4'-P energy: -48.858 tors. eta vs tors. theta energy: -95.667 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: 3, replica: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1005.194234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.194234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.594234 (E_RNA) where: Base-Base interactions energy: -625.250 where: short stacking energy: -273.952 Base-Backbone interact. energy: -1.205 local terms energy: -285.139449 where: bonds (distance) C4'-P energy: -59.597 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -60.594 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -81.117 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: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1019.519073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.519073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.519073 (E_RNA) where: Base-Base interactions energy: -626.404 where: short stacking energy: -274.826 Base-Backbone interact. energy: -0.921 local terms energy: -302.193993 where: bonds (distance) C4'-P energy: -55.020 bonds (distance) P-C4' energy: -54.789 flat angles C4'-P-C4' energy: -59.115 flat angles P-C4'-P energy: -41.596 tors. eta vs tors. theta energy: -91.675 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: 5, replica: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -907.782277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.782277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.182277 (E_RNA) where: Base-Base interactions energy: -541.403 where: short stacking energy: -226.387 Base-Backbone interact. energy: -0.361 local terms energy: -272.418457 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -54.581 flat angles P-C4'-P energy: -41.063 tors. eta vs tors. theta energy: -74.260 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: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -895.587396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.587396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.987396 (E_RNA) where: Base-Base interactions energy: -545.750 where: short stacking energy: -232.420 Base-Backbone interact. energy: -2.505 local terms energy: -253.732671 where: bonds (distance) C4'-P energy: -44.269 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -60.601 flat angles P-C4'-P energy: -35.161 tors. eta vs tors. theta energy: -70.638 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: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -822.554113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.554113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.554113 (E_RNA) where: Base-Base interactions energy: -489.371 where: short stacking energy: -214.585 Base-Backbone interact. energy: -0.945 local terms energy: -242.237621 where: bonds (distance) C4'-P energy: -52.074 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -54.719 flat angles P-C4'-P energy: -30.730 tors. eta vs tors. theta energy: -63.817 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: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -699.768562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.768562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.168562 (E_RNA) where: Base-Base interactions energy: -416.416 where: short stacking energy: -177.213 Base-Backbone interact. energy: 2.514 local terms energy: -201.267246 where: bonds (distance) C4'-P energy: -55.187 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -38.194 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: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -609.645186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.645186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.845186 (E_RNA) where: Base-Base interactions energy: -325.561 where: short stacking energy: -149.168 Base-Backbone interact. energy: 0.114 local terms energy: -192.398434 where: bonds (distance) C4'-P energy: -35.122 bonds (distance) P-C4' energy: -59.112 flat angles C4'-P-C4' energy: -39.984 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -27.423 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: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -557.209706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.209706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.409706 (E_RNA) where: Base-Base interactions energy: -284.137 where: short stacking energy: -116.466 Base-Backbone interact. energy: -0.479 local terms energy: -180.793609 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -47.506 flat angles C4'-P-C4' energy: -45.163 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -19.841 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: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1042.955102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.955102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.355102 (E_RNA) where: Base-Base interactions energy: -655.911 where: short stacking energy: -284.131 Base-Backbone interact. energy: -0.057 local terms energy: -293.386838 where: bonds (distance) C4'-P energy: -56.668 bonds (distance) P-C4' energy: -44.681 flat angles C4'-P-C4' energy: -66.184 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -91.853 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: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1038.754702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.754702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.154702 (E_RNA) where: Base-Base interactions energy: -643.063 where: short stacking energy: -295.412 Base-Backbone interact. energy: -0.106 local terms energy: -301.985322 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -56.776 flat angles C4'-P-C4' energy: -62.059 flat angles P-C4'-P energy: -43.499 tors. eta vs tors. theta energy: -93.412 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: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1020.989349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.989349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.389349 (E_RNA) where: Base-Base interactions energy: -638.681 where: short stacking energy: -271.076 Base-Backbone interact. energy: 2.693 local terms energy: -291.400758 where: bonds (distance) C4'-P energy: -59.505 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -61.505 flat angles P-C4'-P energy: -39.671 tors. eta vs tors. theta energy: -88.262 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: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -950.189073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.189073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.989073 (E_RNA) where: Base-Base interactions energy: -598.626 where: short stacking energy: -261.586 Base-Backbone interact. energy: 0.619 local terms energy: -263.982160 where: bonds (distance) C4'-P energy: -50.824 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -54.416 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -79.088 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: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -897.801564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.801564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.001564 (E_RNA) where: Base-Base interactions energy: -540.711 where: short stacking energy: -226.009 Base-Backbone interact. energy: -0.535 local terms energy: -264.755762 where: bonds (distance) C4'-P energy: -51.664 bonds (distance) P-C4' energy: -53.181 flat angles C4'-P-C4' energy: -63.407 flat angles P-C4'-P energy: -37.689 tors. eta vs tors. theta energy: -58.814 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: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -900.148558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.148558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.348558 (E_RNA) where: Base-Base interactions energy: -567.487 where: short stacking energy: -242.731 Base-Backbone interact. energy: -0.017 local terms energy: -240.845114 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -55.064 flat angles C4'-P-C4' energy: -46.475 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -65.462 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: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -789.882582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.882582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.082582 (E_RNA) where: Base-Base interactions energy: -473.268 where: short stacking energy: -216.373 Base-Backbone interact. energy: -0.751 local terms energy: -224.063903 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -51.724 flat angles C4'-P-C4' energy: -48.089 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -53.596 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: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -708.700322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.700322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.300322 (E_RNA) where: Base-Base interactions energy: -411.352 where: short stacking energy: -176.313 Base-Backbone interact. energy: 0.079 local terms energy: -211.027356 where: bonds (distance) C4'-P energy: -45.718 bonds (distance) P-C4' energy: -49.029 flat angles C4'-P-C4' energy: -51.484 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -36.566 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: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -586.832635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.832635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.032635 (E_RNA) where: Base-Base interactions energy: -295.948 where: short stacking energy: -132.960 Base-Backbone interact. energy: 2.150 local terms energy: -201.234707 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -50.351 flat angles C4'-P-C4' energy: -53.029 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -20.724 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: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -591.641536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.641536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.841536 (E_RNA) where: Base-Base interactions energy: -318.617 where: short stacking energy: -143.592 Base-Backbone interact. energy: -0.543 local terms energy: -180.680929 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -44.989 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -34.409 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: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1061.420452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.420452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.620452 (E_RNA) where: Base-Base interactions energy: -662.187 where: short stacking energy: -294.054 Base-Backbone interact. energy: -0.010 local terms energy: -307.422874 where: bonds (distance) C4'-P energy: -52.049 bonds (distance) P-C4' energy: -58.634 flat angles C4'-P-C4' energy: -64.000 flat angles P-C4'-P energy: -42.053 tors. eta vs tors. theta energy: -90.687 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: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1023.731559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.731559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.131559 (E_RNA) where: Base-Base interactions energy: -624.620 where: short stacking energy: -281.587 Base-Backbone interact. energy: -0.104 local terms energy: -305.407653 where: bonds (distance) C4'-P energy: -57.374 bonds (distance) P-C4' energy: -57.838 flat angles C4'-P-C4' energy: -51.519 flat angles P-C4'-P energy: -48.340 tors. eta vs tors. theta energy: -90.335 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: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1022.358894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.358894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.358894 (E_RNA) where: Base-Base interactions energy: -627.132 where: short stacking energy: -269.681 Base-Backbone interact. energy: -0.711 local terms energy: -304.516370 where: bonds (distance) C4'-P energy: -62.117 bonds (distance) P-C4' energy: -46.858 flat angles C4'-P-C4' energy: -67.389 flat angles P-C4'-P energy: -40.976 tors. eta vs tors. theta energy: -87.177 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: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -935.609326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.609326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.009326 (E_RNA) where: Base-Base interactions energy: -577.833 where: short stacking energy: -263.341 Base-Backbone interact. energy: 0.533 local terms energy: -264.708980 where: bonds (distance) C4'-P energy: -54.228 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -56.661 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -71.842 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: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -939.591918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.591918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.591918 (E_RNA) where: Base-Base interactions energy: -605.783 where: short stacking energy: -243.224 Base-Backbone interact. energy: -1.334 local terms energy: -242.474918 where: bonds (distance) C4'-P energy: -49.859 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -53.921 flat angles P-C4'-P energy: -34.305 tors. eta vs tors. theta energy: -69.205 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: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -914.293072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.293072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.493072 (E_RNA) where: Base-Base interactions energy: -552.350 where: short stacking energy: -232.452 Base-Backbone interact. energy: -1.032 local terms energy: -269.111021 where: bonds (distance) C4'-P energy: -48.939 bonds (distance) P-C4' energy: -56.928 flat angles C4'-P-C4' energy: -57.348 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -77.240 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: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -822.890564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.890564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.090564 (E_RNA) where: Base-Base interactions energy: -489.861 where: short stacking energy: -213.625 Base-Backbone interact. energy: -1.046 local terms energy: -240.183053 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -48.989 flat angles C4'-P-C4' energy: -51.565 flat angles P-C4'-P energy: -36.834 tors. eta vs tors. theta energy: -62.777 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: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -717.505281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.505281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.705281 (E_RNA) where: Base-Base interactions energy: -407.720 where: short stacking energy: -163.544 Base-Backbone interact. energy: -0.528 local terms energy: -217.457080 where: bonds (distance) C4'-P energy: -59.556 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -46.382 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -41.107 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: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -600.821909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.821909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.621909 (E_RNA) where: Base-Base interactions energy: -296.162 where: short stacking energy: -140.995 Base-Backbone interact. energy: -0.654 local terms energy: -215.805719 where: bonds (distance) C4'-P energy: -52.891 bonds (distance) P-C4' energy: -47.429 flat angles C4'-P-C4' energy: -51.237 flat angles P-C4'-P energy: -36.587 tors. eta vs tors. theta energy: -27.662 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: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -601.628296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.628296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.628296 (E_RNA) where: Base-Base interactions energy: -313.594 where: short stacking energy: -153.919 Base-Backbone interact. energy: -1.008 local terms energy: -197.026654 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -36.366 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: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1058.850746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.850746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.250746 (E_RNA) where: Base-Base interactions energy: -652.144 where: short stacking energy: -268.276 Base-Backbone interact. energy: -0.991 local terms energy: -312.115557 where: bonds (distance) C4'-P energy: -54.254 bonds (distance) P-C4' energy: -59.814 flat angles C4'-P-C4' energy: -64.548 flat angles P-C4'-P energy: -49.237 tors. eta vs tors. theta energy: -84.262 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: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1034.195784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.195784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.595784 (E_RNA) where: Base-Base interactions energy: -630.146 where: short stacking energy: -286.415 Base-Backbone interact. energy: -1.677 local terms energy: -308.773072 where: bonds (distance) C4'-P energy: -55.437 bonds (distance) P-C4' energy: -57.031 flat angles C4'-P-C4' energy: -58.891 flat angles P-C4'-P energy: -44.480 tors. eta vs tors. theta energy: -92.935 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: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1021.179143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.179143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.579143 (E_RNA) where: Base-Base interactions energy: -640.651 where: short stacking energy: -287.156 Base-Backbone interact. energy: -0.500 local terms energy: -286.428027 where: bonds (distance) C4'-P energy: -53.775 bonds (distance) P-C4' energy: -48.375 flat angles C4'-P-C4' energy: -61.941 flat angles P-C4'-P energy: -40.924 tors. eta vs tors. theta energy: -81.413 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: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -935.037281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.037281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.837281 (E_RNA) where: Base-Base interactions energy: -569.867 where: short stacking energy: -249.320 Base-Backbone interact. energy: -0.372 local terms energy: -276.597875 where: bonds (distance) C4'-P energy: -50.344 bonds (distance) P-C4' energy: -51.335 flat angles C4'-P-C4' energy: -58.064 flat angles P-C4'-P energy: -39.138 tors. eta vs tors. theta energy: -77.716 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: 250 Temperature: 1.100000 Total energy: -933.762784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.762784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.962784 (E_RNA) where: Base-Base interactions energy: -580.273 where: short stacking energy: -247.820 Base-Backbone interact. energy: -1.080 local terms energy: -260.610356 where: bonds (distance) C4'-P energy: -53.518 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -59.418 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -75.822 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: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -932.382247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.382247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.382247 (E_RNA) where: Base-Base interactions energy: -577.312 where: short stacking energy: -241.393 Base-Backbone interact. energy: -0.781 local terms energy: -264.289846 where: bonds (distance) C4'-P energy: -55.125 bonds (distance) P-C4' energy: -50.268 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -45.275 tors. eta vs tors. theta energy: -72.337 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: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -804.121167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.121167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.521167 (E_RNA) where: Base-Base interactions energy: -490.495 where: short stacking energy: -217.094 Base-Backbone interact. energy: 0.204 local terms energy: -220.229957 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -41.328 flat angles C4'-P-C4' energy: -46.306 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -60.965 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: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -760.606791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.606791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.806791 (E_RNA) where: Base-Base interactions energy: -458.125 where: short stacking energy: -172.675 Base-Backbone interact. energy: -0.514 local terms energy: -210.167249 where: bonds (distance) C4'-P energy: -53.475 bonds (distance) P-C4' energy: -54.460 flat angles C4'-P-C4' energy: -43.960 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -31.353 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: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -590.644119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.644119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.044119 (E_RNA) where: Base-Base interactions energy: -303.293 where: short stacking energy: -149.007 Base-Backbone interact. energy: -0.824 local terms energy: -192.926427 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -55.296 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -29.808 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: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -590.530854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.530854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.530854 (E_RNA) where: Base-Base interactions energy: -311.403 where: short stacking energy: -132.015 Base-Backbone interact. energy: 2.092 local terms energy: -191.219812 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -53.243 flat angles C4'-P-C4' energy: -53.091 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -22.300 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: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1058.102455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.102455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.502455 (E_RNA) where: Base-Base interactions energy: -661.038 where: short stacking energy: -286.689 Base-Backbone interact. energy: 0.211 local terms energy: -303.675215 where: bonds (distance) C4'-P energy: -57.916 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -57.817 flat angles P-C4'-P energy: -49.682 tors. eta vs tors. theta energy: -88.923 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: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1042.021880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.021880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.421880 (E_RNA) where: Base-Base interactions energy: -659.690 where: short stacking energy: -272.790 Base-Backbone interact. energy: 2.233 local terms energy: -290.964269 where: bonds (distance) C4'-P energy: -49.360 bonds (distance) P-C4' energy: -61.670 flat angles C4'-P-C4' energy: -58.366 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -84.534 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: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1018.368612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.368612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.768612 (E_RNA) where: Base-Base interactions energy: -635.242 where: short stacking energy: -284.046 Base-Backbone interact. energy: -1.350 local terms energy: -288.176304 where: bonds (distance) C4'-P energy: -48.330 bonds (distance) P-C4' energy: -54.939 flat angles C4'-P-C4' energy: -53.547 flat angles P-C4'-P energy: -41.340 tors. eta vs tors. theta energy: -90.020 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: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -989.720033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.720033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.120033 (E_RNA) where: Base-Base interactions energy: -613.600 where: short stacking energy: -268.168 Base-Backbone interact. energy: -0.744 local terms energy: -281.776142 where: bonds (distance) C4'-P energy: -51.018 bonds (distance) P-C4' energy: -46.460 flat angles C4'-P-C4' energy: -60.678 flat angles P-C4'-P energy: -39.839 tors. eta vs tors. theta energy: -83.781 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: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -932.934055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.934055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.334055 (E_RNA) where: Base-Base interactions energy: -578.906 where: short stacking energy: -245.853 Base-Backbone interact. energy: 1.068 local terms energy: -261.495652 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -54.356 flat angles P-C4'-P energy: -38.102 tors. eta vs tors. theta energy: -79.345 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: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -816.122062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.122062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.122062 (E_RNA) where: Base-Base interactions energy: -478.080 where: short stacking energy: -216.711 Base-Backbone interact. energy: -0.632 local terms energy: -247.410700 where: bonds (distance) C4'-P energy: -56.864 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -56.506 flat angles P-C4'-P energy: -37.179 tors. eta vs tors. theta energy: -58.187 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: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -895.557614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.557614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.557614 (E_RNA) where: Base-Base interactions energy: -567.405 where: short stacking energy: -236.814 Base-Backbone interact. energy: -0.158 local terms energy: -237.995556 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -48.683 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -74.799 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: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -725.209729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.209729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.209729 (E_RNA) where: Base-Base interactions energy: -433.169 where: short stacking energy: -179.074 Base-Backbone interact. energy: 1.041 local terms energy: -203.081898 where: bonds (distance) C4'-P energy: -49.760 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -48.540 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -37.731 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: 251 Temperature: 1.300000 Total energy: -601.605705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.605705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.805705 (E_RNA) where: Base-Base interactions energy: -334.122 where: short stacking energy: -158.075 Base-Backbone interact. energy: -0.645 local terms energy: -175.038341 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -39.771 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -29.027 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: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -567.273640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.273640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.673640 (E_RNA) where: Base-Base interactions energy: -305.862 where: short stacking energy: -143.818 Base-Backbone interact. energy: -0.915 local terms energy: -166.897186 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -37.728 flat angles C4'-P-C4' energy: -49.298 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -15.293 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: 252 Temperature: 0.900000 Total energy: -1076.607558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.607558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.007558 (E_RNA) where: Base-Base interactions energy: -680.421 where: short stacking energy: -302.982 Base-Backbone interact. energy: -0.132 local terms energy: -302.454983 where: bonds (distance) C4'-P energy: -55.967 bonds (distance) P-C4' energy: -52.571 flat angles C4'-P-C4' energy: -64.574 flat angles P-C4'-P energy: -37.500 tors. eta vs tors. theta energy: -91.844 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: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1041.254825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.254825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.454825 (E_RNA) where: Base-Base interactions energy: -648.700 where: short stacking energy: -297.218 Base-Backbone interact. energy: 2.015 local terms energy: -302.769914 where: bonds (distance) C4'-P energy: -48.101 bonds (distance) P-C4' energy: -53.324 flat angles C4'-P-C4' energy: -67.516 flat angles P-C4'-P energy: -46.827 tors. eta vs tors. theta energy: -87.002 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: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1025.084167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.084167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.284167 (E_RNA) where: Base-Base interactions energy: -636.272 where: short stacking energy: -294.226 Base-Backbone interact. energy: 0.315 local terms energy: -297.326881 where: bonds (distance) C4'-P energy: -45.724 bonds (distance) P-C4' energy: -53.488 flat angles C4'-P-C4' energy: -66.246 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -94.078 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: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -983.092358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.092358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.492358 (E_RNA) where: Base-Base interactions energy: -613.996 where: short stacking energy: -244.697 Base-Backbone interact. energy: -0.077 local terms energy: -275.420047 where: bonds (distance) C4'-P energy: -55.307 bonds (distance) P-C4' energy: -52.716 flat angles C4'-P-C4' energy: -55.234 flat angles P-C4'-P energy: -36.306 tors. eta vs tors. theta energy: -75.858 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: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -935.943333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.943333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.943333 (E_RNA) where: Base-Base interactions energy: -567.221 where: short stacking energy: -261.558 Base-Backbone interact. energy: -0.149 local terms energy: -278.573426 where: bonds (distance) C4'-P energy: -59.739 bonds (distance) P-C4' energy: -51.065 flat angles C4'-P-C4' energy: -58.230 flat angles P-C4'-P energy: -33.562 tors. eta vs tors. theta energy: -75.977 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: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -812.801164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.801164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.001164 (E_RNA) where: Base-Base interactions energy: -478.779 where: short stacking energy: -204.440 Base-Backbone interact. energy: -1.311 local terms energy: -240.911477 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -49.520 flat angles C4'-P-C4' energy: -52.836 flat angles P-C4'-P energy: -39.216 tors. eta vs tors. theta energy: -59.693 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: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -859.153039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.153039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.553039 (E_RNA) where: Base-Base interactions energy: -503.535 where: short stacking energy: -221.699 Base-Backbone interact. energy: -0.819 local terms energy: -261.199144 where: bonds (distance) C4'-P energy: -50.563 bonds (distance) P-C4' energy: -49.979 flat angles C4'-P-C4' energy: -53.308 flat angles P-C4'-P energy: -40.569 tors. eta vs tors. theta energy: -66.780 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: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -712.661520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.661520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.661520 (E_RNA) where: Base-Base interactions energy: -400.454 where: short stacking energy: -167.740 Base-Backbone interact. energy: 2.047 local terms energy: -233.254259 where: bonds (distance) C4'-P energy: -50.794 bonds (distance) P-C4' energy: -58.960 flat angles C4'-P-C4' energy: -47.106 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -46.349 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: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -647.089194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.089194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.489194 (E_RNA) where: Base-Base interactions energy: -356.578 where: short stacking energy: -143.999 Base-Backbone interact. energy: -0.477 local terms energy: -196.434403 where: bonds (distance) C4'-P energy: -47.722 bonds (distance) P-C4' energy: -45.816 flat angles C4'-P-C4' energy: -39.851 flat angles P-C4'-P energy: -35.057 tors. eta vs tors. theta energy: -27.988 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: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -578.481898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.481898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.681898 (E_RNA) where: Base-Base interactions energy: -311.319 where: short stacking energy: -138.092 Base-Backbone interact. energy: -1.084 local terms energy: -174.278293 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -38.240 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -24.668 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: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1075.550552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.550552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.950552 (E_RNA) where: Base-Base interactions energy: -672.527 where: short stacking energy: -300.902 Base-Backbone interact. energy: 2.186 local terms energy: -311.610074 where: bonds (distance) C4'-P energy: -55.234 bonds (distance) P-C4' energy: -61.829 flat angles C4'-P-C4' energy: -60.541 flat angles P-C4'-P energy: -42.575 tors. eta vs tors. theta energy: -91.432 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: 2, replica: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1040.491012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.491012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.891012 (E_RNA) where: Base-Base interactions energy: -628.830 where: short stacking energy: -278.828 Base-Backbone interact. energy: -1.042 local terms energy: -317.019321 where: bonds (distance) C4'-P energy: -58.156 bonds (distance) P-C4' energy: -58.882 flat angles C4'-P-C4' energy: -62.248 flat angles P-C4'-P energy: -38.941 tors. eta vs tors. theta energy: -98.792 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: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1021.621639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.621639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.021639 (E_RNA) where: Base-Base interactions energy: -638.444 where: short stacking energy: -273.501 Base-Backbone interact. energy: -0.306 local terms energy: -289.272177 where: bonds (distance) C4'-P energy: -54.726 bonds (distance) P-C4' energy: -45.103 flat angles C4'-P-C4' energy: -61.869 flat angles P-C4'-P energy: -37.317 tors. eta vs tors. theta energy: -90.257 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: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -996.421819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.421819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.821819 (E_RNA) where: Base-Base interactions energy: -638.134 where: short stacking energy: -277.165 Base-Backbone interact. energy: -0.657 local terms energy: -264.031246 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -56.421 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -85.570 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: 5, replica: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -924.553647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.553647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.953647 (E_RNA) where: Base-Base interactions energy: -569.076 where: short stacking energy: -252.541 Base-Backbone interact. energy: -1.271 local terms energy: -260.606523 where: bonds (distance) C4'-P energy: -46.420 bonds (distance) P-C4' energy: -55.040 flat angles C4'-P-C4' energy: -57.070 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -70.764 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: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -884.546393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.546393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.546393 (E_RNA) where: Base-Base interactions energy: -536.440 where: short stacking energy: -233.559 Base-Backbone interact. energy: -1.139 local terms energy: -256.967220 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -47.681 flat angles C4'-P-C4' energy: -58.198 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -69.724 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: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -792.908541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.908541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.108541 (E_RNA) where: Base-Base interactions energy: -479.598 where: short stacking energy: -199.094 Base-Backbone interact. energy: 2.084 local terms energy: -223.594521 where: bonds (distance) C4'-P energy: -34.349 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -57.655 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -51.799 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: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -655.014693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.014693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.814693 (E_RNA) where: Base-Base interactions energy: -364.031 where: short stacking energy: -164.583 Base-Backbone interact. energy: 1.022 local terms energy: -203.806446 where: bonds (distance) C4'-P energy: -45.957 bonds (distance) P-C4' energy: -43.190 flat angles C4'-P-C4' energy: -43.875 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -35.452 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: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -699.776498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.776498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.976498 (E_RNA) where: Base-Base interactions energy: -400.994 where: short stacking energy: -170.519 Base-Backbone interact. energy: 0.544 local terms energy: -207.526201 where: bonds (distance) C4'-P energy: -44.032 bonds (distance) P-C4' energy: -54.723 flat angles C4'-P-C4' energy: -42.691 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -41.142 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: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -590.294174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.294174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.494174 (E_RNA) where: Base-Base interactions energy: -309.976 where: short stacking energy: -142.279 Base-Backbone interact. energy: -1.769 local terms energy: -186.749076 where: bonds (distance) C4'-P energy: -54.017 bonds (distance) P-C4' energy: -34.960 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -32.327 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: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1100.366121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.366121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.766121 (E_RNA) where: Base-Base interactions energy: -709.609 where: short stacking energy: -306.530 Base-Backbone interact. energy: -0.099 local terms energy: -297.058195 where: bonds (distance) C4'-P energy: -53.489 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -61.744 flat angles P-C4'-P energy: -45.326 tors. eta vs tors. theta energy: -92.260 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: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1057.604427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.604427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.004427 (E_RNA) where: Base-Base interactions energy: -648.144 where: short stacking energy: -300.837 Base-Backbone interact. energy: 0.438 local terms energy: -316.298404 where: bonds (distance) C4'-P energy: -60.454 bonds (distance) P-C4' energy: -56.620 flat angles C4'-P-C4' energy: -63.721 flat angles P-C4'-P energy: -40.861 tors. eta vs tors. theta energy: -94.643 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: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1021.717071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.717071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.717071 (E_RNA) where: Base-Base interactions energy: -633.339 where: short stacking energy: -267.548 Base-Backbone interact. energy: -0.045 local terms energy: -298.333235 where: bonds (distance) C4'-P energy: -53.334 bonds (distance) P-C4' energy: -55.407 flat angles C4'-P-C4' energy: -57.467 flat angles P-C4'-P energy: -48.154 tors. eta vs tors. theta energy: -83.972 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: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -999.038078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.038078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.438078 (E_RNA) where: Base-Base interactions energy: -633.039 where: short stacking energy: -266.506 Base-Backbone interact. energy: -0.246 local terms energy: -272.153566 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -53.695 flat angles C4'-P-C4' energy: -58.718 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -83.186 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: 5, replica: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -938.504880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.504880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.904880 (E_RNA) where: Base-Base interactions energy: -592.581 where: short stacking energy: -248.363 Base-Backbone interact. energy: 2.834 local terms energy: -255.157570 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -55.647 flat angles P-C4'-P energy: -38.111 tors. eta vs tors. theta energy: -74.953 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: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -912.711520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.711520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.911520 (E_RNA) where: Base-Base interactions energy: -552.297 where: short stacking energy: -235.126 Base-Backbone interact. energy: -1.678 local terms energy: -266.937277 where: bonds (distance) C4'-P energy: -53.670 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -63.020 flat angles P-C4'-P energy: -38.356 tors. eta vs tors. theta energy: -71.729 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: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -785.537203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.537203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.937203 (E_RNA) where: Base-Base interactions energy: -453.213 where: short stacking energy: -213.413 Base-Backbone interact. energy: -0.156 local terms energy: -238.568513 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -39.343 flat angles C4'-P-C4' energy: -52.453 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -68.581 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: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -654.534064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.534064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.934064 (E_RNA) where: Base-Base interactions energy: -372.289 where: short stacking energy: -161.367 Base-Backbone interact. energy: -0.490 local terms energy: -188.155084 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -29.476 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: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -717.042231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.042231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.442231 (E_RNA) where: Base-Base interactions energy: -403.839 where: short stacking energy: -176.712 Base-Backbone interact. energy: 1.882 local terms energy: -221.485093 where: bonds (distance) C4'-P energy: -55.709 bonds (distance) P-C4' energy: -45.282 flat angles C4'-P-C4' energy: -53.101 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -36.855 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: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -560.770556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.770556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.770556 (E_RNA) where: Base-Base interactions energy: -280.258 where: short stacking energy: -120.483 Base-Backbone interact. energy: -0.781 local terms energy: -189.731819 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -41.104 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -33.776 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: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1076.183664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.183664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.583664 (E_RNA) where: Base-Base interactions energy: -679.553 where: short stacking energy: -308.329 Base-Backbone interact. energy: -0.289 local terms energy: -302.742071 where: bonds (distance) C4'-P energy: -52.611 bonds (distance) P-C4' energy: -62.338 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -40.471 tors. eta vs tors. theta energy: -89.656 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: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1028.751123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.751123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.151123 (E_RNA) where: Base-Base interactions energy: -625.633 where: short stacking energy: -285.998 Base-Backbone interact. energy: 1.136 local terms energy: -310.654538 where: bonds (distance) C4'-P energy: -60.180 bonds (distance) P-C4' energy: -55.587 flat angles C4'-P-C4' energy: -63.290 flat angles P-C4'-P energy: -39.840 tors. eta vs tors. theta energy: -91.757 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: 3, replica: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1010.104567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.104567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.104567 (E_RNA) where: Base-Base interactions energy: -643.170 where: short stacking energy: -271.974 Base-Backbone interact. energy: -0.519 local terms energy: -276.415086 where: bonds (distance) C4'-P energy: -53.056 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -60.237 flat angles P-C4'-P energy: -37.819 tors. eta vs tors. theta energy: -82.472 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: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1008.219498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.219498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.619498 (E_RNA) where: Base-Base interactions energy: -632.253 where: short stacking energy: -274.939 Base-Backbone interact. energy: -0.368 local terms energy: -281.999239 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -56.252 flat angles C4'-P-C4' energy: -59.913 flat angles P-C4'-P energy: -37.478 tors. eta vs tors. theta energy: -86.096 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: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -932.621729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.621729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.021729 (E_RNA) where: Base-Base interactions energy: -559.312 where: short stacking energy: -243.101 Base-Backbone interact. energy: 1.357 local terms energy: -281.066816 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -51.285 flat angles C4'-P-C4' energy: -63.932 flat angles P-C4'-P energy: -47.893 tors. eta vs tors. theta energy: -79.153 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: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -916.733541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.733541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.933541 (E_RNA) where: Base-Base interactions energy: -565.813 where: short stacking energy: -234.373 Base-Backbone interact. energy: -0.216 local terms energy: -258.904132 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -54.962 flat angles C4'-P-C4' energy: -54.925 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -68.877 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: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -771.805852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.805852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.805852 (E_RNA) where: Base-Base interactions energy: -464.200 where: short stacking energy: -193.463 Base-Backbone interact. energy: -0.911 local terms energy: -216.694210 where: bonds (distance) C4'-P energy: -53.288 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -40.690 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: -57.048 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: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -718.047288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.047288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.047288 (E_RNA) where: Base-Base interactions energy: -430.573 where: short stacking energy: -179.221 Base-Backbone interact. energy: -0.107 local terms energy: -197.367157 where: bonds (distance) C4'-P energy: -40.753 bonds (distance) P-C4' energy: -55.358 flat angles C4'-P-C4' energy: -36.992 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -37.474 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: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -604.308971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.308971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.308971 (E_RNA) where: Base-Base interactions energy: -318.056 where: short stacking energy: -148.238 Base-Backbone interact. energy: -0.442 local terms energy: -195.810323 where: bonds (distance) C4'-P energy: -47.222 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -28.532 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: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -590.271105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.271105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.071105 (E_RNA) where: Base-Base interactions energy: -304.475 where: short stacking energy: -145.046 Base-Backbone interact. energy: 0.794 local terms energy: -198.390023 where: bonds (distance) C4'-P energy: -44.425 bonds (distance) P-C4' energy: -48.611 flat angles C4'-P-C4' energy: -48.169 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -30.817 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: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1065.841672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.841672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.241672 (E_RNA) where: Base-Base interactions energy: -671.730 where: short stacking energy: -284.131 Base-Backbone interact. energy: -1.330 local terms energy: -299.182164 where: bonds (distance) C4'-P energy: -49.367 bonds (distance) P-C4' energy: -52.529 flat angles C4'-P-C4' energy: -63.112 flat angles P-C4'-P energy: -44.092 tors. eta vs tors. theta energy: -90.081 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: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1038.408550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.408550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.608550 (E_RNA) where: Base-Base interactions energy: -635.738 where: short stacking energy: -285.847 Base-Backbone interact. energy: -0.153 local terms energy: -310.717048 where: bonds (distance) C4'-P energy: -58.566 bonds (distance) P-C4' energy: -52.307 flat angles C4'-P-C4' energy: -59.086 flat angles P-C4'-P energy: -49.350 tors. eta vs tors. theta energy: -91.409 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: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1019.832125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.832125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.032125 (E_RNA) where: Base-Base interactions energy: -657.939 where: short stacking energy: -291.377 Base-Backbone interact. energy: -1.186 local terms energy: -268.906842 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -51.832 flat angles C4'-P-C4' energy: -55.370 flat angles P-C4'-P energy: -41.182 tors. eta vs tors. theta energy: -84.005 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: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -991.855963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.855963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.255963 (E_RNA) where: Base-Base interactions energy: -634.647 where: short stacking energy: -259.141 Base-Backbone interact. energy: -0.379 local terms energy: -263.229255 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -50.196 flat angles C4'-P-C4' energy: -50.203 flat angles P-C4'-P energy: -41.538 tors. eta vs tors. theta energy: -75.668 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: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -944.102275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.102275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.502275 (E_RNA) where: Base-Base interactions energy: -587.422 where: short stacking energy: -251.112 Base-Backbone interact. energy: -0.453 local terms energy: -262.627591 where: bonds (distance) C4'-P energy: -48.296 bonds (distance) P-C4' energy: -55.160 flat angles C4'-P-C4' energy: -50.297 flat angles P-C4'-P energy: -32.996 tors. eta vs tors. theta energy: -75.880 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: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -916.054707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.054707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.854707 (E_RNA) where: Base-Base interactions energy: -577.062 where: short stacking energy: -239.618 Base-Backbone interact. energy: -0.376 local terms energy: -250.416795 where: bonds (distance) C4'-P energy: -46.396 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -54.734 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -72.353 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: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -753.888390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.888390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.088390 (E_RNA) where: Base-Base interactions energy: -442.655 where: short stacking energy: -186.071 Base-Backbone interact. energy: -1.939 local terms energy: -217.494882 where: bonds (distance) C4'-P energy: -48.218 bonds (distance) P-C4' energy: -43.004 flat angles C4'-P-C4' energy: -50.812 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -45.103 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: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -714.613776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.613776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.813776 (E_RNA) where: Base-Base interactions energy: -414.492 where: short stacking energy: -175.379 Base-Backbone interact. energy: -0.406 local terms energy: -207.915888 where: bonds (distance) C4'-P energy: -55.490 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -47.914 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: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -597.864428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.864428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.064428 (E_RNA) where: Base-Base interactions energy: -324.401 where: short stacking energy: -129.561 Base-Backbone interact. energy: 2.403 local terms energy: -184.067042 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -49.788 flat angles C4'-P-C4' energy: -46.877 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -17.363 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: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -554.620900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.620900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.820900 (E_RNA) where: Base-Base interactions energy: -276.963 where: short stacking energy: -118.069 Base-Backbone interact. energy: 0.912 local terms energy: -186.770293 where: bonds (distance) C4'-P energy: -51.162 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -51.508 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -17.856 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: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1064.112402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.112402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.312402 (E_RNA) where: Base-Base interactions energy: -667.059 where: short stacking energy: -297.355 Base-Backbone interact. energy: -2.834 local terms energy: -302.418798 where: bonds (distance) C4'-P energy: -52.034 bonds (distance) P-C4' energy: -54.282 flat angles C4'-P-C4' energy: -57.760 flat angles P-C4'-P energy: -45.663 tors. eta vs tors. theta energy: -92.679 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: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1033.810497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.810497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.210497 (E_RNA) where: Base-Base interactions energy: -650.100 where: short stacking energy: -302.105 Base-Backbone interact. energy: -0.880 local terms energy: -289.230866 where: bonds (distance) C4'-P energy: -49.568 bonds (distance) P-C4' energy: -51.240 flat angles C4'-P-C4' energy: -56.368 flat angles P-C4'-P energy: -40.489 tors. eta vs tors. theta energy: -91.565 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: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1026.670256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.670256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.070256 (E_RNA) where: Base-Base interactions energy: -627.986 where: short stacking energy: -274.375 Base-Backbone interact. energy: -0.014 local terms energy: -305.069518 where: bonds (distance) C4'-P energy: -59.768 bonds (distance) P-C4' energy: -50.777 flat angles C4'-P-C4' energy: -64.283 flat angles P-C4'-P energy: -42.412 tors. eta vs tors. theta energy: -87.830 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: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -977.927132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.927132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.127132 (E_RNA) where: Base-Base interactions energy: -600.125 where: short stacking energy: -266.332 Base-Backbone interact. energy: -0.235 local terms energy: -285.766134 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -61.606 flat angles C4'-P-C4' energy: -59.280 flat angles P-C4'-P energy: -35.939 tors. eta vs tors. theta energy: -85.447 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: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -950.070997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.070997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.470997 (E_RNA) where: Base-Base interactions energy: -597.059 where: short stacking energy: -242.197 Base-Backbone interact. energy: 0.630 local terms energy: -260.042377 where: bonds (distance) C4'-P energy: -46.993 bonds (distance) P-C4' energy: -48.499 flat angles C4'-P-C4' energy: -56.989 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -72.806 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: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -876.476831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.476831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.476831 (E_RNA) where: Base-Base interactions energy: -533.256 where: short stacking energy: -226.499 Base-Backbone interact. energy: -1.482 local terms energy: -251.738398 where: bonds (distance) C4'-P energy: -49.445 bonds (distance) P-C4' energy: -42.388 flat angles C4'-P-C4' energy: -60.134 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -65.917 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: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -743.166859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.166859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.366859 (E_RNA) where: Base-Base interactions energy: -418.103 where: short stacking energy: -179.020 Base-Backbone interact. energy: 0.323 local terms energy: -233.586538 where: bonds (distance) C4'-P energy: -51.181 bonds (distance) P-C4' energy: -57.728 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -40.938 tors. eta vs tors. theta energy: -36.978 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: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -700.196220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.196220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.396220 (E_RNA) where: Base-Base interactions energy: -391.068 where: short stacking energy: -176.540 Base-Backbone interact. energy: -0.441 local terms energy: -216.887321 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -49.932 flat angles C4'-P-C4' energy: -48.822 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -36.122 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: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -656.836955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.836955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.236955 (E_RNA) where: Base-Base interactions energy: -349.127 where: short stacking energy: -148.590 Base-Backbone interact. energy: -0.472 local terms energy: -213.637881 where: bonds (distance) C4'-P energy: -49.039 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -50.713 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -37.405 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: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -559.642343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.642343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.842343 (E_RNA) where: Base-Base interactions energy: -279.462 where: short stacking energy: -130.532 Base-Backbone interact. energy: -0.284 local terms energy: -188.096421 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -50.783 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -31.829 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: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1060.619731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.619731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.819731 (E_RNA) where: Base-Base interactions energy: -669.282 where: short stacking energy: -289.469 Base-Backbone interact. energy: -0.512 local terms energy: -299.025675 where: bonds (distance) C4'-P energy: -56.262 bonds (distance) P-C4' energy: -56.648 flat angles C4'-P-C4' energy: -60.938 flat angles P-C4'-P energy: -38.511 tors. eta vs tors. theta energy: -86.666 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: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1022.960246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.960246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.960246 (E_RNA) where: Base-Base interactions energy: -636.710 where: short stacking energy: -293.483 Base-Backbone interact. energy: -1.491 local terms energy: -294.759470 where: bonds (distance) C4'-P energy: -51.296 bonds (distance) P-C4' energy: -49.343 flat angles C4'-P-C4' energy: -61.085 flat angles P-C4'-P energy: -37.777 tors. eta vs tors. theta energy: -95.258 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: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1020.465913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.465913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.665913 (E_RNA) where: Base-Base interactions energy: -648.522 where: short stacking energy: -293.015 Base-Backbone interact. energy: -0.071 local terms energy: -280.072414 where: bonds (distance) C4'-P energy: -48.437 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -56.428 flat angles P-C4'-P energy: -43.175 tors. eta vs tors. theta energy: -84.743 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: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -963.156879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.156879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.556879 (E_RNA) where: Base-Base interactions energy: -590.357 where: short stacking energy: -253.872 Base-Backbone interact. energy: -0.114 local terms energy: -279.086074 where: bonds (distance) C4'-P energy: -48.800 bonds (distance) P-C4' energy: -56.734 flat angles C4'-P-C4' energy: -55.605 flat angles P-C4'-P energy: -38.945 tors. eta vs tors. theta energy: -79.002 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: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -965.014644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.014644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.814644 (E_RNA) where: Base-Base interactions energy: -587.324 where: short stacking energy: -253.378 Base-Backbone interact. energy: -0.700 local terms energy: -288.789977 where: bonds (distance) C4'-P energy: -53.401 bonds (distance) P-C4' energy: -51.250 flat angles C4'-P-C4' energy: -57.239 flat angles P-C4'-P energy: -45.107 tors. eta vs tors. theta energy: -81.793 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: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -863.719576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.719576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.119576 (E_RNA) where: Base-Base interactions energy: -531.523 where: short stacking energy: -215.326 Base-Backbone interact. energy: -0.512 local terms energy: -238.084805 where: bonds (distance) C4'-P energy: -34.070 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -55.562 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -68.845 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: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -724.648450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.648450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.848450 (E_RNA) where: Base-Base interactions energy: -417.940 where: short stacking energy: -179.094 Base-Backbone interact. energy: -2.779 local terms energy: -212.129513 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -55.168 flat angles C4'-P-C4' energy: -47.532 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -41.205 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: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -693.541308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.541308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.741308 (E_RNA) where: Base-Base interactions energy: -397.085 where: short stacking energy: -185.462 Base-Backbone interact. energy: -0.554 local terms energy: -204.103115 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -47.746 flat angles C4'-P-C4' energy: -46.449 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -42.659 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: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -635.331841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.331841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.731841 (E_RNA) where: Base-Base interactions energy: -335.816 where: short stacking energy: -155.385 Base-Backbone interact. energy: -1.681 local terms energy: -204.234978 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -59.635 flat angles C4'-P-C4' energy: -40.777 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -41.189 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: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -564.478480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.478480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.678480 (E_RNA) where: Base-Base interactions energy: -292.414 where: short stacking energy: -129.338 Base-Backbone interact. energy: 0.877 local terms energy: -181.141711 where: bonds (distance) C4'-P energy: -41.252 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -44.740 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -24.072 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: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1063.634845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.634845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.034845 (E_RNA) where: Base-Base interactions energy: -667.706 where: short stacking energy: -297.502 Base-Backbone interact. energy: -1.449 local terms energy: -300.879875 where: bonds (distance) C4'-P energy: -48.033 bonds (distance) P-C4' energy: -57.873 flat angles C4'-P-C4' energy: -61.956 flat angles P-C4'-P energy: -43.566 tors. eta vs tors. theta energy: -89.453 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: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1031.957292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.957292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.157292 (E_RNA) where: Base-Base interactions energy: -644.736 where: short stacking energy: -301.029 Base-Backbone interact. energy: -3.527 local terms energy: -291.894298 where: bonds (distance) C4'-P energy: -53.935 bonds (distance) P-C4' energy: -40.116 flat angles C4'-P-C4' energy: -60.740 flat angles P-C4'-P energy: -44.590 tors. eta vs tors. theta energy: -92.514 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: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1002.167561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.167561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.367561 (E_RNA) where: Base-Base interactions energy: -629.689 where: short stacking energy: -280.652 Base-Backbone interact. energy: -0.251 local terms energy: -280.427353 where: bonds (distance) C4'-P energy: -49.085 bonds (distance) P-C4' energy: -60.421 flat angles C4'-P-C4' energy: -49.021 flat angles P-C4'-P energy: -39.251 tors. eta vs tors. theta energy: -82.649 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: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -977.802393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.802393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.602393 (E_RNA) where: Base-Base interactions energy: -608.136 where: short stacking energy: -256.905 Base-Backbone interact. energy: -1.847 local terms energy: -279.620009 where: bonds (distance) C4'-P energy: -42.518 bonds (distance) P-C4' energy: -59.467 flat angles C4'-P-C4' energy: -60.129 flat angles P-C4'-P energy: -43.148 tors. eta vs tors. theta energy: -74.358 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: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -960.137766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.137766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.537766 (E_RNA) where: Base-Base interactions energy: -607.836 where: short stacking energy: -259.023 Base-Backbone interact. energy: -1.092 local terms energy: -257.609869 where: bonds (distance) C4'-P energy: -47.542 bonds (distance) P-C4' energy: -52.381 flat angles C4'-P-C4' energy: -51.080 flat angles P-C4'-P energy: -35.236 tors. eta vs tors. theta energy: -71.370 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: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -906.460144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.460144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.860144 (E_RNA) where: Base-Base interactions energy: -542.144 where: short stacking energy: -239.593 Base-Backbone interact. energy: 0.318 local terms energy: -271.034881 where: bonds (distance) C4'-P energy: -50.352 bonds (distance) P-C4' energy: -56.086 flat angles C4'-P-C4' energy: -56.274 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -75.393 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: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -750.683974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.683974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.083974 (E_RNA) where: Base-Base interactions energy: -436.023 where: short stacking energy: -179.914 Base-Backbone interact. energy: 1.254 local terms energy: -222.314555 where: bonds (distance) C4'-P energy: -47.063 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -46.572 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: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -752.450828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.450828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.850828 (E_RNA) where: Base-Base interactions energy: -430.122 where: short stacking energy: -203.129 Base-Backbone interact. energy: -0.924 local terms energy: -227.804506 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -46.397 flat angles C4'-P-C4' energy: -43.809 flat angles P-C4'-P energy: -39.287 tors. eta vs tors. theta energy: -53.250 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: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -609.873819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.873819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.073819 (E_RNA) where: Base-Base interactions energy: -310.526 where: short stacking energy: -143.742 Base-Backbone interact. energy: -0.874 local terms energy: -206.673939 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -54.214 flat angles C4'-P-C4' energy: -46.567 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -33.999 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: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -605.445250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.445250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.645250 (E_RNA) where: Base-Base interactions energy: -319.012 where: short stacking energy: -131.129 Base-Backbone interact. energy: -1.261 local terms energy: -193.372315 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -46.774 flat angles P-C4'-P energy: -34.453 tors. eta vs tors. theta energy: -21.032 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: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1048.638757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.638757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.838757 (E_RNA) where: Base-Base interactions energy: -637.583 where: short stacking energy: -299.611 Base-Backbone interact. energy: -1.381 local terms energy: -317.874149 where: bonds (distance) C4'-P energy: -60.971 bonds (distance) P-C4' energy: -55.902 flat angles C4'-P-C4' energy: -65.633 flat angles P-C4'-P energy: -40.622 tors. eta vs tors. theta energy: -94.746 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: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1046.909827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.909827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.109827 (E_RNA) where: Base-Base interactions energy: -663.080 where: short stacking energy: -310.317 Base-Backbone interact. energy: -1.129 local terms energy: -290.900188 where: bonds (distance) C4'-P energy: -54.254 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -56.696 flat angles P-C4'-P energy: -41.867 tors. eta vs tors. theta energy: -90.715 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: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1030.102226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.102226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.302226 (E_RNA) where: Base-Base interactions energy: -649.785 where: short stacking energy: -278.069 Base-Backbone interact. energy: -0.723 local terms energy: -287.793510 where: bonds (distance) C4'-P energy: -48.938 bonds (distance) P-C4' energy: -53.903 flat angles C4'-P-C4' energy: -62.129 flat angles P-C4'-P energy: -40.614 tors. eta vs tors. theta energy: -82.210 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: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1002.748003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.748003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.548003 (E_RNA) where: Base-Base interactions energy: -633.766 where: short stacking energy: -270.439 Base-Backbone interact. energy: 0.048 local terms energy: -280.829473 where: bonds (distance) C4'-P energy: -43.491 bonds (distance) P-C4' energy: -51.076 flat angles C4'-P-C4' energy: -62.122 flat angles P-C4'-P energy: -39.604 tors. eta vs tors. theta energy: -84.536 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: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -929.262934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.262934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.662934 (E_RNA) where: Base-Base interactions energy: -574.142 where: short stacking energy: -253.412 Base-Backbone interact. energy: -0.167 local terms energy: -261.353379 where: bonds (distance) C4'-P energy: -53.699 bonds (distance) P-C4' energy: -46.829 flat angles C4'-P-C4' energy: -58.040 flat angles P-C4'-P energy: -36.175 tors. eta vs tors. theta energy: -66.610 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: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -910.321028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.321028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.121028 (E_RNA) where: Base-Base interactions energy: -567.634 where: short stacking energy: -234.549 Base-Backbone interact. energy: 0.700 local terms energy: -255.187082 where: bonds (distance) C4'-P energy: -50.123 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -51.743 flat angles P-C4'-P energy: -37.428 tors. eta vs tors. theta energy: -74.442 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: 7, replica: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -750.957099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.957099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.357099 (E_RNA) where: Base-Base interactions energy: -421.075 where: short stacking energy: -184.052 Base-Backbone interact. energy: -3.127 local terms energy: -233.155537 where: bonds (distance) C4'-P energy: -47.400 bonds (distance) P-C4' energy: -47.370 flat angles C4'-P-C4' energy: -56.242 flat angles P-C4'-P energy: -35.686 tors. eta vs tors. theta energy: -46.457 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: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -753.786585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.786585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.186585 (E_RNA) where: Base-Base interactions energy: -447.222 where: short stacking energy: -164.817 Base-Backbone interact. energy: -0.446 local terms energy: -212.518386 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -50.212 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -45.915 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: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -595.108916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.108916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.708916 (E_RNA) where: Base-Base interactions energy: -324.341 where: short stacking energy: -126.763 Base-Backbone interact. energy: -0.276 local terms energy: -184.091824 where: bonds (distance) C4'-P energy: -48.645 bonds (distance) P-C4' energy: -54.175 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -23.710 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: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -573.809440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.809440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.809440 (E_RNA) where: Base-Base interactions energy: -300.017 where: short stacking energy: -140.548 Base-Backbone interact. energy: -0.881 local terms energy: -182.911492 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -54.804 flat angles C4'-P-C4' energy: -38.569 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -25.921 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: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1036.330058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.330058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.530058 (E_RNA) where: Base-Base interactions energy: -636.845 where: short stacking energy: -288.607 Base-Backbone interact. energy: -0.532 local terms energy: -307.153489 where: bonds (distance) C4'-P energy: -55.174 bonds (distance) P-C4' energy: -53.192 flat angles C4'-P-C4' energy: -64.052 flat angles P-C4'-P energy: -40.480 tors. eta vs tors. theta energy: -94.256 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: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1036.989478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.989478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.189478 (E_RNA) where: Base-Base interactions energy: -647.329 where: short stacking energy: -273.088 Base-Backbone interact. energy: -0.749 local terms energy: -297.111367 where: bonds (distance) C4'-P energy: -54.506 bonds (distance) P-C4' energy: -54.666 flat angles C4'-P-C4' energy: -64.738 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -84.567 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: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1015.706776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.706776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.106776 (E_RNA) where: Base-Base interactions energy: -646.123 where: short stacking energy: -266.305 Base-Backbone interact. energy: -0.878 local terms energy: -275.105512 where: bonds (distance) C4'-P energy: -50.055 bonds (distance) P-C4' energy: -48.712 flat angles C4'-P-C4' energy: -58.753 flat angles P-C4'-P energy: -36.420 tors. eta vs tors. theta energy: -81.165 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: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -993.115831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.115831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.515831 (E_RNA) where: Base-Base interactions energy: -605.898 where: short stacking energy: -259.517 Base-Backbone interact. energy: -0.456 local terms energy: -293.161360 where: bonds (distance) C4'-P energy: -55.172 bonds (distance) P-C4' energy: -54.171 flat angles C4'-P-C4' energy: -67.142 flat angles P-C4'-P energy: -33.027 tors. eta vs tors. theta energy: -83.649 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: 5, replica: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -936.389232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.389232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.789232 (E_RNA) where: Base-Base interactions energy: -585.634 where: short stacking energy: -256.952 Base-Backbone interact. energy: -0.288 local terms energy: -256.867314 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -48.022 flat angles C4'-P-C4' energy: -62.092 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -75.084 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: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -919.978281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.978281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.378281 (E_RNA) where: Base-Base interactions energy: -574.507 where: short stacking energy: -240.375 Base-Backbone interact. energy: 1.232 local terms energy: -253.102782 where: bonds (distance) C4'-P energy: -36.813 bonds (distance) P-C4' energy: -41.141 flat angles C4'-P-C4' energy: -56.414 flat angles P-C4'-P energy: -38.949 tors. eta vs tors. theta energy: -79.784 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: 7, replica: 2 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -746.501385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.501385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.901385 (E_RNA) where: Base-Base interactions energy: -434.555 where: short stacking energy: -175.026 Base-Backbone interact. energy: -1.551 local terms energy: -216.795559 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -51.090 flat angles C4'-P-C4' energy: -46.698 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -39.463 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: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -774.987890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.987890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.787890 (E_RNA) where: Base-Base interactions energy: -461.420 where: short stacking energy: -205.534 Base-Backbone interact. energy: 2.529 local terms energy: -227.897391 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -47.731 flat angles C4'-P-C4' energy: -49.548 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -53.531 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: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -582.134345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.134345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.934345 (E_RNA) where: Base-Base interactions energy: -296.388 where: short stacking energy: -135.115 Base-Backbone interact. energy: -0.154 local terms energy: -197.392180 where: bonds (distance) C4'-P energy: -47.270 bonds (distance) P-C4' energy: -41.959 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -26.419 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: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -560.706912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.706912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.906912 (E_RNA) where: Base-Base interactions energy: -284.956 where: short stacking energy: -124.832 Base-Backbone interact. energy: 0.867 local terms energy: -184.818468 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -45.081 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -35.180 tors. eta vs tors. theta energy: -21.286 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: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1062.814345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.814345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.014345 (E_RNA) where: Base-Base interactions energy: -663.739 where: short stacking energy: -293.857 Base-Backbone interact. energy: 0.066 local terms energy: -307.340805 where: bonds (distance) C4'-P energy: -51.882 bonds (distance) P-C4' energy: -53.147 flat angles C4'-P-C4' energy: -62.893 flat angles P-C4'-P energy: -47.946 tors. eta vs tors. theta energy: -91.473 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: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1036.489319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.489319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.889319 (E_RNA) where: Base-Base interactions energy: -645.005 where: short stacking energy: -296.163 Base-Backbone interact. energy: -0.939 local terms energy: -296.945604 where: bonds (distance) C4'-P energy: -47.707 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -61.559 flat angles P-C4'-P energy: -47.306 tors. eta vs tors. theta energy: -92.075 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: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1000.679984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.679984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.879984 (E_RNA) where: Base-Base interactions energy: -617.283 where: short stacking energy: -263.809 Base-Backbone interact. energy: -0.414 local terms energy: -291.183524 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -50.892 flat angles C4'-P-C4' energy: -64.861 flat angles P-C4'-P energy: -47.600 tors. eta vs tors. theta energy: -80.885 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: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -982.247818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.247818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.447818 (E_RNA) where: Base-Base interactions energy: -602.332 where: short stacking energy: -254.723 Base-Backbone interact. energy: -1.285 local terms energy: -286.831378 where: bonds (distance) C4'-P energy: -56.224 bonds (distance) P-C4' energy: -50.739 flat angles C4'-P-C4' energy: -65.234 flat angles P-C4'-P energy: -38.129 tors. eta vs tors. theta energy: -76.505 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: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -925.505677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.505677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.905677 (E_RNA) where: Base-Base interactions energy: -580.541 where: short stacking energy: -256.402 Base-Backbone interact. energy: 0.591 local terms energy: -251.955159 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -52.593 flat angles P-C4'-P energy: -36.696 tors. eta vs tors. theta energy: -73.159 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: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -925.790755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.790755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.990755 (E_RNA) where: Base-Base interactions energy: -583.027 where: short stacking energy: -240.923 Base-Backbone interact. energy: -0.839 local terms energy: -250.125163 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -44.872 flat angles C4'-P-C4' energy: -41.886 flat angles P-C4'-P energy: -35.746 tors. eta vs tors. theta energy: -82.054 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: 7, replica: 2 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -753.661639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.661639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.861639 (E_RNA) where: Base-Base interactions energy: -458.104 where: short stacking energy: -193.278 Base-Backbone interact. energy: 1.511 local terms energy: -205.268148 where: bonds (distance) C4'-P energy: -35.168 bonds (distance) P-C4' energy: -51.069 flat angles C4'-P-C4' energy: -47.237 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -42.695 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: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -775.223811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.223811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.623811 (E_RNA) where: Base-Base interactions energy: -451.659 where: short stacking energy: -200.834 Base-Backbone interact. energy: -0.439 local terms energy: -229.525071 where: bonds (distance) C4'-P energy: -44.443 bonds (distance) P-C4' energy: -43.079 flat angles C4'-P-C4' energy: -48.476 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -63.660 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: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -572.027434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.027434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.027434 (E_RNA) where: Base-Base interactions energy: -291.332 where: short stacking energy: -134.302 Base-Backbone interact. energy: -1.036 local terms energy: -189.658990 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -55.321 flat angles C4'-P-C4' energy: -40.597 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -32.146 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: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -581.278077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.278077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.478077 (E_RNA) where: Base-Base interactions energy: -295.943 where: short stacking energy: -131.040 Base-Backbone interact. energy: 0.313 local terms energy: -193.847939 where: bonds (distance) C4'-P energy: -44.323 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: -26.668 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: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1058.580603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.580603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.980603 (E_RNA) where: Base-Base interactions energy: -661.018 where: short stacking energy: -292.345 Base-Backbone interact. energy: -0.930 local terms energy: -303.032315 where: bonds (distance) C4'-P energy: -57.340 bonds (distance) P-C4' energy: -54.110 flat angles C4'-P-C4' energy: -57.244 flat angles P-C4'-P energy: -44.057 tors. eta vs tors. theta energy: -90.281 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: 2, replica: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1027.651900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.651900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.051900 (E_RNA) where: Base-Base interactions energy: -653.110 where: short stacking energy: -291.415 Base-Backbone interact. energy: -0.651 local terms energy: -280.290849 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -53.276 flat angles C4'-P-C4' energy: -59.802 flat angles P-C4'-P energy: -39.218 tors. eta vs tors. theta energy: -83.974 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: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1010.341577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.341577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.741577 (E_RNA) where: Base-Base interactions energy: -649.370 where: short stacking energy: -268.605 Base-Backbone interact. energy: 0.491 local terms energy: -267.862052 where: bonds (distance) C4'-P energy: -55.613 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -54.842 flat angles P-C4'-P energy: -37.463 tors. eta vs tors. theta energy: -86.254 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: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -967.247674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.247674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.647674 (E_RNA) where: Base-Base interactions energy: -596.347 where: short stacking energy: -269.985 Base-Backbone interact. energy: -0.311 local terms energy: -276.990006 where: bonds (distance) C4'-P energy: -51.791 bonds (distance) P-C4' energy: -40.772 flat angles C4'-P-C4' energy: -65.367 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -82.703 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: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -916.550427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.550427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.750427 (E_RNA) where: Base-Base interactions energy: -545.373 where: short stacking energy: -246.838 Base-Backbone interact. energy: -0.885 local terms energy: -278.491593 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -46.294 flat angles C4'-P-C4' energy: -63.047 flat angles P-C4'-P energy: -45.039 tors. eta vs tors. theta energy: -79.224 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: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -935.385266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.385266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.785266 (E_RNA) where: Base-Base interactions energy: -569.770 where: short stacking energy: -242.937 Base-Backbone interact. energy: 1.999 local terms energy: -274.014984 where: bonds (distance) C4'-P energy: -48.157 bonds (distance) P-C4' energy: -55.916 flat angles C4'-P-C4' energy: -54.570 flat angles P-C4'-P energy: -40.891 tors. eta vs tors. theta energy: -74.480 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: 7, replica: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -750.998773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.998773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.198773 (E_RNA) where: Base-Base interactions energy: -434.993 where: short stacking energy: -179.357 Base-Backbone interact. energy: -1.045 local terms energy: -223.160325 where: bonds (distance) C4'-P energy: -51.995 bonds (distance) P-C4' energy: -52.294 flat angles C4'-P-C4' energy: -48.553 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -40.512 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: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -764.971551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.971551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.371551 (E_RNA) where: Base-Base interactions energy: -434.946 where: short stacking energy: -205.433 Base-Backbone interact. energy: 1.677 local terms energy: -238.102475 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -53.880 flat angles P-C4'-P energy: -34.699 tors. eta vs tors. theta energy: -58.354 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: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -571.258456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.258456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.858456 (E_RNA) where: Base-Base interactions energy: -314.098 where: short stacking energy: -157.630 Base-Backbone interact. energy: 1.532 local terms energy: -172.292048 where: bonds (distance) C4'-P energy: -45.052 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -45.194 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -24.010 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: 10, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -559.089872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.089872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.689872 (E_RNA) where: Base-Base interactions energy: -267.534 where: short stacking energy: -125.727 Base-Backbone interact. energy: -0.364 local terms energy: -204.791506 where: bonds (distance) C4'-P energy: -50.882 bonds (distance) P-C4' energy: -51.702 flat angles C4'-P-C4' energy: -46.166 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -30.196 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: 1, replica: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1050.117592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.117592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.517592 (E_RNA) where: Base-Base interactions energy: -661.351 where: short stacking energy: -286.467 Base-Backbone interact. energy: -0.345 local terms energy: -294.821250 where: bonds (distance) C4'-P energy: -53.143 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -61.916 flat angles P-C4'-P energy: -44.063 tors. eta vs tors. theta energy: -89.278 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: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1026.351418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.351418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.751418 (E_RNA) where: Base-Base interactions energy: -646.547 where: short stacking energy: -280.110 Base-Backbone interact. energy: -0.182 local terms energy: -286.022166 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -53.470 flat angles C4'-P-C4' energy: -56.607 flat angles P-C4'-P energy: -42.117 tors. eta vs tors. theta energy: -85.881 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: 3, replica: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1011.486045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.486045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.686045 (E_RNA) where: Base-Base interactions energy: -634.261 where: short stacking energy: -263.084 Base-Backbone interact. energy: -0.248 local terms energy: -285.176968 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -52.629 flat angles C4'-P-C4' energy: -60.417 flat angles P-C4'-P energy: -44.118 tors. eta vs tors. theta energy: -82.678 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: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1018.093694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.093694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.493694 (E_RNA) where: Base-Base interactions energy: -644.625 where: short stacking energy: -281.147 Base-Backbone interact. energy: 0.051 local terms energy: -279.919180 where: bonds (distance) C4'-P energy: -51.245 bonds (distance) P-C4' energy: -50.914 flat angles C4'-P-C4' energy: -53.557 flat angles P-C4'-P energy: -42.849 tors. eta vs tors. theta energy: -81.355 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: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -952.833737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.833737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.833737 (E_RNA) where: Base-Base interactions energy: -590.585 where: short stacking energy: -254.683 Base-Backbone interact. energy: 0.146 local terms energy: -272.394963 where: bonds (distance) C4'-P energy: -53.989 bonds (distance) P-C4' energy: -54.226 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -37.312 tors. eta vs tors. theta energy: -75.473 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: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -930.982576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.982576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.182576 (E_RNA) where: Base-Base interactions energy: -571.728 where: short stacking energy: -252.284 Base-Backbone interact. energy: -0.262 local terms energy: -267.193316 where: bonds (distance) C4'-P energy: -43.022 bonds (distance) P-C4' energy: -53.313 flat angles C4'-P-C4' energy: -57.305 flat angles P-C4'-P energy: -37.075 tors. eta vs tors. theta energy: -76.478 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: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -791.472976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.472976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.672976 (E_RNA) where: Base-Base interactions energy: -454.416 where: short stacking energy: -207.064 Base-Backbone interact. energy: -0.474 local terms energy: -244.782747 where: bonds (distance) C4'-P energy: -49.606 bonds (distance) P-C4' energy: -51.127 flat angles C4'-P-C4' energy: -50.550 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -58.812 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: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -750.050341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.050341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.850341 (E_RNA) where: Base-Base interactions energy: -436.447 where: short stacking energy: -185.949 Base-Backbone interact. energy: -2.523 local terms energy: -222.880071 where: bonds (distance) C4'-P energy: -47.748 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -56.548 flat angles P-C4'-P energy: -33.316 tors. eta vs tors. theta energy: -40.568 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: 264 Temperature: 1.300000 Total energy: -570.299302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.299302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.299302 (E_RNA) where: Base-Base interactions energy: -287.539 where: short stacking energy: -128.030 Base-Backbone interact. energy: -0.645 local terms energy: -192.115508 where: bonds (distance) C4'-P energy: -33.022 bonds (distance) P-C4' energy: -51.209 flat angles C4'-P-C4' energy: -52.822 flat angles P-C4'-P energy: -38.511 tors. eta vs tors. theta energy: -16.553 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: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -585.433840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.433840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.833840 (E_RNA) where: Base-Base interactions energy: -300.146 where: short stacking energy: -130.953 Base-Backbone interact. energy: -0.883 local terms energy: -190.805004 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -50.566 flat angles C4'-P-C4' energy: -39.330 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -26.917 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: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1057.308578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.308578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.708578 (E_RNA) where: Base-Base interactions energy: -654.751 where: short stacking energy: -286.998 Base-Backbone interact. energy: 0.358 local terms energy: -309.315786 where: bonds (distance) C4'-P energy: -55.754 bonds (distance) P-C4' energy: -54.403 flat angles C4'-P-C4' energy: -65.057 flat angles P-C4'-P energy: -45.993 tors. eta vs tors. theta energy: -88.109 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: 2, replica: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1027.459250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.459250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.859250 (E_RNA) where: Base-Base interactions energy: -653.048 where: short stacking energy: -285.001 Base-Backbone interact. energy: -0.309 local terms energy: -280.502652 where: bonds (distance) C4'-P energy: -50.614 bonds (distance) P-C4' energy: -51.700 flat angles C4'-P-C4' energy: -58.669 flat angles P-C4'-P energy: -37.137 tors. eta vs tors. theta energy: -82.383 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: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1013.743403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.743403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.943403 (E_RNA) where: Base-Base interactions energy: -635.081 where: short stacking energy: -279.281 Base-Backbone interact. energy: 1.593 local terms energy: -288.455948 where: bonds (distance) C4'-P energy: -51.643 bonds (distance) P-C4' energy: -54.595 flat angles C4'-P-C4' energy: -58.683 flat angles P-C4'-P energy: -36.114 tors. eta vs tors. theta energy: -87.420 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: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1005.519240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.519240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.919240 (E_RNA) where: Base-Base interactions energy: -622.986 where: short stacking energy: -266.632 Base-Backbone interact. energy: -1.050 local terms energy: -287.883322 where: bonds (distance) C4'-P energy: -54.148 bonds (distance) P-C4' energy: -55.849 flat angles C4'-P-C4' energy: -53.272 flat angles P-C4'-P energy: -40.701 tors. eta vs tors. theta energy: -83.912 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: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -958.207674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.207674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.407674 (E_RNA) where: Base-Base interactions energy: -598.453 where: short stacking energy: -248.446 Base-Backbone interact. energy: 0.541 local terms energy: -268.496525 where: bonds (distance) C4'-P energy: -51.645 bonds (distance) P-C4' energy: -50.162 flat angles C4'-P-C4' energy: -50.823 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -80.164 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: 6, replica: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -904.359999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.359999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.759999 (E_RNA) where: Base-Base interactions energy: -547.825 where: short stacking energy: -223.455 Base-Backbone interact. energy: -1.059 local terms energy: -261.875120 where: bonds (distance) C4'-P energy: -58.861 bonds (distance) P-C4' energy: -54.396 flat angles C4'-P-C4' energy: -47.416 flat angles P-C4'-P energy: -34.866 tors. eta vs tors. theta energy: -66.337 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: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -799.199314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.199314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.399314 (E_RNA) where: Base-Base interactions energy: -473.619 where: short stacking energy: -203.417 Base-Backbone interact. energy: 0.281 local terms energy: -234.060485 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -43.671 flat angles C4'-P-C4' energy: -50.373 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -60.031 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: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -719.595752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.595752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.595752 (E_RNA) where: Base-Base interactions energy: -420.679 where: short stacking energy: -177.490 Base-Backbone interact. energy: 2.193 local terms energy: -211.109047 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -54.113 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -39.318 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: 265 Temperature: 1.300000 Total energy: -566.456161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.456161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.656161 (E_RNA) where: Base-Base interactions energy: -310.653 where: short stacking energy: -139.496 Base-Backbone interact. energy: -1.719 local terms energy: -162.284552 where: bonds (distance) C4'-P energy: -47.498 bonds (distance) P-C4' energy: -40.543 flat angles C4'-P-C4' energy: -36.265 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -20.780 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: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -584.926543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.926543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.726543 (E_RNA) where: Base-Base interactions energy: -319.684 where: short stacking energy: -142.958 Base-Backbone interact. energy: 1.856 local terms energy: -178.897824 where: bonds (distance) C4'-P energy: -33.188 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -52.105 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -29.605 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: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1050.884821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.884821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.284821 (E_RNA) where: Base-Base interactions energy: -664.902 where: short stacking energy: -284.206 Base-Backbone interact. energy: -0.692 local terms energy: -291.691008 where: bonds (distance) C4'-P energy: -55.875 bonds (distance) P-C4' energy: -48.598 flat angles C4'-P-C4' energy: -61.600 flat angles P-C4'-P energy: -40.141 tors. eta vs tors. theta energy: -85.477 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: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1030.080965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.080965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.280965 (E_RNA) where: Base-Base interactions energy: -664.305 where: short stacking energy: -285.095 Base-Backbone interact. energy: 0.306 local terms energy: -274.281448 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -56.311 flat angles C4'-P-C4' energy: -57.748 flat angles P-C4'-P energy: -38.476 tors. eta vs tors. theta energy: -82.616 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: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1018.048760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.048760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.448760 (E_RNA) where: Base-Base interactions energy: -647.922 where: short stacking energy: -273.280 Base-Backbone interact. energy: -0.370 local terms energy: -276.156688 where: bonds (distance) C4'-P energy: -53.624 bonds (distance) P-C4' energy: -51.838 flat angles C4'-P-C4' energy: -53.119 flat angles P-C4'-P energy: -40.125 tors. eta vs tors. theta energy: -77.451 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: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1008.291278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.291278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.491278 (E_RNA) where: Base-Base interactions energy: -629.065 where: short stacking energy: -287.329 Base-Backbone interact. energy: -0.463 local terms energy: -286.963596 where: bonds (distance) C4'-P energy: -48.003 bonds (distance) P-C4' energy: -49.745 flat angles C4'-P-C4' energy: -56.971 flat angles P-C4'-P energy: -47.976 tors. eta vs tors. theta energy: -84.269 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: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -950.673615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.673615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.073615 (E_RNA) where: Base-Base interactions energy: -590.175 where: short stacking energy: -248.139 Base-Backbone interact. energy: -0.860 local terms energy: -266.038883 where: bonds (distance) C4'-P energy: -50.579 bonds (distance) P-C4' energy: -49.350 flat angles C4'-P-C4' energy: -56.319 flat angles P-C4'-P energy: -35.947 tors. eta vs tors. theta energy: -73.843 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: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -894.705692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.705692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.105692 (E_RNA) where: Base-Base interactions energy: -534.054 where: short stacking energy: -225.167 Base-Backbone interact. energy: -0.526 local terms energy: -266.525654 where: bonds (distance) C4'-P energy: -47.862 bonds (distance) P-C4' energy: -59.132 flat angles C4'-P-C4' energy: -50.235 flat angles P-C4'-P energy: -39.379 tors. eta vs tors. theta energy: -69.918 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: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -789.245711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.245711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.645711 (E_RNA) where: Base-Base interactions energy: -462.066 where: short stacking energy: -211.441 Base-Backbone interact. energy: 2.075 local terms energy: -235.654548 where: bonds (distance) C4'-P energy: -47.767 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -43.537 flat angles P-C4'-P energy: -40.580 tors. eta vs tors. theta energy: -62.130 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: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -707.932686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.932686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.132686 (E_RNA) where: Base-Base interactions energy: -419.135 where: short stacking energy: -178.494 Base-Backbone interact. energy: 0.170 local terms energy: -197.167616 where: bonds (distance) C4'-P energy: -52.284 bonds (distance) P-C4' energy: -38.136 flat angles C4'-P-C4' energy: -40.169 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -35.768 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: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -566.431758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.431758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.831758 (E_RNA) where: Base-Base interactions energy: -301.944 where: short stacking energy: -135.875 Base-Backbone interact. energy: -0.705 local terms energy: -170.182602 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -53.100 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -19.695 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: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -564.438916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.438916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.438916 (E_RNA) where: Base-Base interactions energy: -273.816 where: short stacking energy: -141.044 Base-Backbone interact. energy: 0.764 local terms energy: -210.386491 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -51.267 flat angles C4'-P-C4' energy: -49.064 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -37.183 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: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1044.853871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.853871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.053871 (E_RNA) where: Base-Base interactions energy: -663.786 where: short stacking energy: -284.558 Base-Backbone interact. energy: -0.136 local terms energy: -289.131540 where: bonds (distance) C4'-P energy: -59.561 bonds (distance) P-C4' energy: -50.612 flat angles C4'-P-C4' energy: -55.405 flat angles P-C4'-P energy: -34.864 tors. eta vs tors. theta energy: -88.690 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: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1050.167486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.167486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.367486 (E_RNA) where: Base-Base interactions energy: -656.492 where: short stacking energy: -293.167 Base-Backbone interact. energy: -0.448 local terms energy: -301.428076 where: bonds (distance) C4'-P energy: -52.069 bonds (distance) P-C4' energy: -63.149 flat angles C4'-P-C4' energy: -63.243 flat angles P-C4'-P energy: -37.778 tors. eta vs tors. theta energy: -85.188 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: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1009.220073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.220073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.620073 (E_RNA) where: Base-Base interactions energy: -627.949 where: short stacking energy: -260.345 Base-Backbone interact. energy: -0.694 local terms energy: -286.977606 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -57.722 flat angles C4'-P-C4' energy: -61.270 flat angles P-C4'-P energy: -38.177 tors. eta vs tors. theta energy: -82.617 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: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1000.067743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.067743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.467743 (E_RNA) where: Base-Base interactions energy: -603.886 where: short stacking energy: -265.319 Base-Backbone interact. energy: -1.512 local terms energy: -301.069495 where: bonds (distance) C4'-P energy: -55.831 bonds (distance) P-C4' energy: -55.949 flat angles C4'-P-C4' energy: -62.729 flat angles P-C4'-P energy: -38.294 tors. eta vs tors. theta energy: -88.266 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: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -954.099813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.099813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.499813 (E_RNA) where: Base-Base interactions energy: -595.789 where: short stacking energy: -256.650 Base-Backbone interact. energy: -0.201 local terms energy: -264.509927 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -50.939 flat angles C4'-P-C4' energy: -53.885 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -75.816 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: 6, replica: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -918.950405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.950405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.350405 (E_RNA) where: Base-Base interactions energy: -559.039 where: short stacking energy: -236.490 Base-Backbone interact. energy: -0.464 local terms energy: -265.847365 where: bonds (distance) C4'-P energy: -49.446 bonds (distance) P-C4' energy: -47.855 flat angles C4'-P-C4' energy: -63.343 flat angles P-C4'-P energy: -37.319 tors. eta vs tors. theta energy: -67.885 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: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -804.916196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.916196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.316196 (E_RNA) where: Base-Base interactions energy: -469.567 where: short stacking energy: -187.731 Base-Backbone interact. energy: -1.945 local terms energy: -239.804316 where: bonds (distance) C4'-P energy: -47.603 bonds (distance) P-C4' energy: -40.116 flat angles C4'-P-C4' energy: -54.992 flat angles P-C4'-P energy: -38.746 tors. eta vs tors. theta energy: -58.347 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: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -718.796938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.796938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.196938 (E_RNA) where: Base-Base interactions energy: -413.664 where: short stacking energy: -172.563 Base-Backbone interact. energy: -0.637 local terms energy: -210.896344 where: bonds (distance) C4'-P energy: -55.084 bonds (distance) P-C4' energy: -51.650 flat angles C4'-P-C4' energy: -39.941 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -37.089 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: 267 Temperature: 1.300000 Total energy: -586.504203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.504203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.904203 (E_RNA) where: Base-Base interactions energy: -307.419 where: short stacking energy: -141.657 Base-Backbone interact. energy: -1.799 local terms energy: -183.686447 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -38.666 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -26.839 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: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -522.614244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.614244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.214244 (E_RNA) where: Base-Base interactions energy: -255.997 where: short stacking energy: -118.843 Base-Backbone interact. energy: -0.095 local terms energy: -180.121493 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -47.767 flat angles C4'-P-C4' energy: -37.842 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -19.984 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: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1054.248120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.248120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.648120 (E_RNA) where: Base-Base interactions energy: -657.663 where: short stacking energy: -288.304 Base-Backbone interact. energy: -0.292 local terms energy: -302.693899 where: bonds (distance) C4'-P energy: -53.269 bonds (distance) P-C4' energy: -54.815 flat angles C4'-P-C4' energy: -66.520 flat angles P-C4'-P energy: -41.800 tors. eta vs tors. theta energy: -86.289 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: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1039.009560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.009560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.409560 (E_RNA) where: Base-Base interactions energy: -656.979 where: short stacking energy: -280.966 Base-Backbone interact. energy: -0.622 local terms energy: -287.807911 where: bonds (distance) C4'-P energy: -53.475 bonds (distance) P-C4' energy: -53.436 flat angles C4'-P-C4' energy: -57.533 flat angles P-C4'-P energy: -37.709 tors. eta vs tors. theta energy: -85.654 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: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -995.714822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.714822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.114822 (E_RNA) where: Base-Base interactions energy: -597.627 where: short stacking energy: -263.509 Base-Backbone interact. energy: -0.700 local terms energy: -303.787498 where: bonds (distance) C4'-P energy: -57.291 bonds (distance) P-C4' energy: -57.316 flat angles C4'-P-C4' energy: -57.946 flat angles P-C4'-P energy: -48.527 tors. eta vs tors. theta energy: -82.707 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: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -988.145369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.145369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.145369 (E_RNA) where: Base-Base interactions energy: -610.272 where: short stacking energy: -268.616 Base-Backbone interact. energy: -0.165 local terms energy: -287.708679 where: bonds (distance) C4'-P energy: -58.987 bonds (distance) P-C4' energy: -54.039 flat angles C4'-P-C4' energy: -56.059 flat angles P-C4'-P energy: -37.361 tors. eta vs tors. theta energy: -81.262 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: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -936.677503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.677503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.877503 (E_RNA) where: Base-Base interactions energy: -564.658 where: short stacking energy: -249.135 Base-Backbone interact. energy: -0.723 local terms energy: -279.497070 where: bonds (distance) C4'-P energy: -50.223 bonds (distance) P-C4' energy: -48.524 flat angles C4'-P-C4' energy: -57.488 flat angles P-C4'-P energy: -41.456 tors. eta vs tors. theta energy: -81.805 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: 6, replica: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -946.814911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.814911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.014911 (E_RNA) where: Base-Base interactions energy: -593.022 where: short stacking energy: -258.055 Base-Backbone interact. energy: -0.776 local terms energy: -261.216964 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -51.277 flat angles C4'-P-C4' energy: -48.704 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -84.785 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: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -763.032799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.032799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.032799 (E_RNA) where: Base-Base interactions energy: -448.875 where: short stacking energy: -202.359 Base-Backbone interact. energy: 0.450 local terms energy: -224.607496 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -51.663 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -55.529 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: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -770.038871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.038871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.238871 (E_RNA) where: Base-Base interactions energy: -458.540 where: short stacking energy: -184.730 Base-Backbone interact. energy: -0.223 local terms energy: -219.475461 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -50.874 flat angles C4'-P-C4' energy: -46.455 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -51.403 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: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -578.837277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.837277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.037277 (E_RNA) where: Base-Base interactions energy: -301.966 where: short stacking energy: -132.630 Base-Backbone interact. energy: 2.548 local terms energy: -187.619501 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -44.634 flat angles C4'-P-C4' energy: -40.646 flat angles P-C4'-P energy: -41.845 tors. eta vs tors. theta energy: -18.139 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: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -519.227035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.227035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.027036 (E_RNA) where: Base-Base interactions energy: -262.433 where: short stacking energy: -132.441 Base-Backbone interact. energy: 0.061 local terms energy: -177.654098 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -56.728 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -23.164 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: 269 Temperature: 0.900000 Total energy: -1067.729045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.729045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.129045 (E_RNA) where: Base-Base interactions energy: -680.274 where: short stacking energy: -290.898 Base-Backbone interact. energy: -0.250 local terms energy: -293.605201 where: bonds (distance) C4'-P energy: -55.802 bonds (distance) P-C4' energy: -50.791 flat angles C4'-P-C4' energy: -60.342 flat angles P-C4'-P energy: -40.684 tors. eta vs tors. theta energy: -85.986 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: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1032.816040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.816040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.216040 (E_RNA) where: Base-Base interactions energy: -634.083 where: short stacking energy: -271.466 Base-Backbone interact. energy: -1.162 local terms energy: -303.970764 where: bonds (distance) C4'-P energy: -59.527 bonds (distance) P-C4' energy: -55.668 flat angles C4'-P-C4' energy: -59.465 flat angles P-C4'-P energy: -45.217 tors. eta vs tors. theta energy: -84.093 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: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1007.506598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.506598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.906598 (E_RNA) where: Base-Base interactions energy: -615.153 where: short stacking energy: -262.267 Base-Backbone interact. energy: 2.954 local terms energy: -301.707302 where: bonds (distance) C4'-P energy: -54.967 bonds (distance) P-C4' energy: -53.132 flat angles C4'-P-C4' energy: -62.588 flat angles P-C4'-P energy: -43.198 tors. eta vs tors. theta energy: -87.823 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: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -946.211958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.211958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.611958 (E_RNA) where: Base-Base interactions energy: -583.908 where: short stacking energy: -257.301 Base-Backbone interact. energy: 1.347 local terms energy: -270.050421 where: bonds (distance) C4'-P energy: -46.854 bonds (distance) P-C4' energy: -48.920 flat angles C4'-P-C4' energy: -54.878 flat angles P-C4'-P energy: -40.148 tors. eta vs tors. theta energy: -79.251 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: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -967.382911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.382911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.582911 (E_RNA) where: Base-Base interactions energy: -600.820 where: short stacking energy: -258.790 Base-Backbone interact. energy: 0.390 local terms energy: -275.153224 where: bonds (distance) C4'-P energy: -53.011 bonds (distance) P-C4' energy: -53.846 flat angles C4'-P-C4' energy: -52.407 flat angles P-C4'-P energy: -37.873 tors. eta vs tors. theta energy: -78.016 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: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -925.067953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.067953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.067953 (E_RNA) where: Base-Base interactions energy: -581.672 where: short stacking energy: -257.152 Base-Backbone interact. energy: -1.023 local terms energy: -252.372606 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -61.923 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -83.453 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: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -763.205786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.205786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.005786 (E_RNA) where: Base-Base interactions energy: -457.267 where: short stacking energy: -189.651 Base-Backbone interact. energy: -0.671 local terms energy: -217.068668 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -54.941 flat angles C4'-P-C4' energy: -46.703 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -43.797 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: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -749.311807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.311807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.911807 (E_RNA) where: Base-Base interactions energy: -440.562 where: short stacking energy: -190.257 Base-Backbone interact. energy: -0.245 local terms energy: -222.105193 where: bonds (distance) C4'-P energy: -39.042 bonds (distance) P-C4' energy: -43.878 flat angles C4'-P-C4' energy: -52.993 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -51.903 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: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -588.891305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.891305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.291305 (E_RNA) where: Base-Base interactions energy: -299.869 where: short stacking energy: -140.931 Base-Backbone interact. energy: -0.128 local terms energy: -195.294459 where: bonds (distance) C4'-P energy: -51.032 bonds (distance) P-C4' energy: -51.548 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -22.037 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: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -576.956529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.956529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.756529 (E_RNA) where: Base-Base interactions energy: -303.543 where: short stacking energy: -145.129 Base-Backbone interact. energy: -1.585 local terms energy: -183.628159 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -31.700 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: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1066.188637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.188637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.588637 (E_RNA) where: Base-Base interactions energy: -673.702 where: short stacking energy: -280.581 Base-Backbone interact. energy: -1.633 local terms energy: -297.253133 where: bonds (distance) C4'-P energy: -58.979 bonds (distance) P-C4' energy: -49.128 flat angles C4'-P-C4' energy: -59.578 flat angles P-C4'-P energy: -43.897 tors. eta vs tors. theta energy: -85.671 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: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1044.339362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.339362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.539362 (E_RNA) where: Base-Base interactions energy: -659.639 where: short stacking energy: -289.085 Base-Backbone interact. energy: -0.285 local terms energy: -292.615788 where: bonds (distance) C4'-P energy: -42.501 bonds (distance) P-C4' energy: -55.154 flat angles C4'-P-C4' energy: -59.240 flat angles P-C4'-P energy: -40.339 tors. eta vs tors. theta energy: -95.382 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: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1011.724629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.724629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.724629 (E_RNA) where: Base-Base interactions energy: -619.994 where: short stacking energy: -274.868 Base-Backbone interact. energy: -0.529 local terms energy: -301.201328 where: bonds (distance) C4'-P energy: -59.555 bonds (distance) P-C4' energy: -49.313 flat angles C4'-P-C4' energy: -61.275 flat angles P-C4'-P energy: -44.880 tors. eta vs tors. theta energy: -86.178 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: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -942.838185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.838185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.038185 (E_RNA) where: Base-Base interactions energy: -577.793 where: short stacking energy: -253.071 Base-Backbone interact. energy: -0.285 local terms energy: -272.959538 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -54.839 flat angles C4'-P-C4' energy: -52.445 flat angles P-C4'-P energy: -42.294 tors. eta vs tors. theta energy: -79.135 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: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -962.099685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.099685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.499685 (E_RNA) where: Base-Base interactions energy: -590.997 where: short stacking energy: -260.967 Base-Backbone interact. energy: -0.902 local terms energy: -276.600788 where: bonds (distance) C4'-P energy: -47.805 bonds (distance) P-C4' energy: -55.572 flat angles C4'-P-C4' energy: -57.861 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -82.620 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: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -887.545191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.545191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.745191 (E_RNA) where: Base-Base interactions energy: -544.738 where: short stacking energy: -232.647 Base-Backbone interact. energy: -0.078 local terms energy: -250.928553 where: bonds (distance) C4'-P energy: -53.419 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -49.548 flat angles P-C4'-P energy: -41.302 tors. eta vs tors. theta energy: -66.268 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: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -836.602378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.602378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.802378 (E_RNA) where: Base-Base interactions energy: -490.031 where: short stacking energy: -211.494 Base-Backbone interact. energy: -0.218 local terms energy: -254.553836 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -62.715 flat angles C4'-P-C4' energy: -47.845 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -71.192 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: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -719.313426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.313426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.513426 (E_RNA) where: Base-Base interactions energy: -403.647 where: short stacking energy: -170.193 Base-Backbone interact. energy: -1.235 local terms energy: -222.631627 where: bonds (distance) C4'-P energy: -54.250 bonds (distance) P-C4' energy: -48.740 flat angles C4'-P-C4' energy: -48.193 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -45.264 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: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -596.048066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.048066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.248066 (E_RNA) where: Base-Base interactions energy: -312.346 where: short stacking energy: -151.358 Base-Backbone interact. energy: -1.197 local terms energy: -190.705806 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -55.429 flat angles C4'-P-C4' energy: -39.248 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -22.846 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: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -557.958408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.958408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.358408 (E_RNA) where: Base-Base interactions energy: -283.882 where: short stacking energy: -128.623 Base-Backbone interact. energy: -0.118 local terms energy: -180.359014 where: bonds (distance) C4'-P energy: -53.904 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -37.185 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -16.672 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: 271 Temperature: 0.900000 Total energy: -1066.672558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.672558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.872558 (E_RNA) where: Base-Base interactions energy: -669.162 where: short stacking energy: -299.670 Base-Backbone interact. energy: -1.200 local terms energy: -304.510304 where: bonds (distance) C4'-P energy: -52.932 bonds (distance) P-C4' energy: -58.520 flat angles C4'-P-C4' energy: -59.638 flat angles P-C4'-P energy: -45.892 tors. eta vs tors. theta energy: -87.529 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: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1049.245473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.245473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.645473 (E_RNA) where: Base-Base interactions energy: -663.582 where: short stacking energy: -273.942 Base-Backbone interact. energy: -0.973 local terms energy: -291.089987 where: bonds (distance) C4'-P energy: -53.439 bonds (distance) P-C4' energy: -48.728 flat angles C4'-P-C4' energy: -62.642 flat angles P-C4'-P energy: -41.773 tors. eta vs tors. theta energy: -84.508 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: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1005.838956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.838956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.238956 (E_RNA) where: Base-Base interactions energy: -636.967 where: short stacking energy: -280.007 Base-Backbone interact. energy: -1.350 local terms energy: -273.921360 where: bonds (distance) C4'-P energy: -49.623 bonds (distance) P-C4' energy: -46.491 flat angles C4'-P-C4' energy: -54.084 flat angles P-C4'-P energy: -39.722 tors. eta vs tors. theta energy: -84.001 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: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -985.830884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.830884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.230884 (E_RNA) where: Base-Base interactions energy: -608.180 where: short stacking energy: -262.413 Base-Backbone interact. energy: -0.667 local terms energy: -283.384440 where: bonds (distance) C4'-P energy: -53.980 bonds (distance) P-C4' energy: -54.964 flat angles C4'-P-C4' energy: -56.207 flat angles P-C4'-P energy: -37.033 tors. eta vs tors. theta energy: -81.201 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: 5, replica: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -920.266796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.266796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.666796 (E_RNA) where: Base-Base interactions energy: -564.829 where: short stacking energy: -240.422 Base-Backbone interact. energy: -0.568 local terms energy: -261.270420 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -54.470 flat angles C4'-P-C4' energy: -55.449 flat angles P-C4'-P energy: -37.022 tors. eta vs tors. theta energy: -68.571 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: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -927.014067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.014067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.814067 (E_RNA) where: Base-Base interactions energy: -566.774 where: short stacking energy: -250.335 Base-Backbone interact. energy: -0.339 local terms energy: -271.701341 where: bonds (distance) C4'-P energy: -49.384 bonds (distance) P-C4' energy: -52.489 flat angles C4'-P-C4' energy: -60.385 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -73.719 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: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -825.767293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.767293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.967293 (E_RNA) where: Base-Base interactions energy: -485.829 where: short stacking energy: -224.983 Base-Backbone interact. energy: -0.298 local terms energy: -247.839998 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -53.287 flat angles C4'-P-C4' energy: -50.318 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -67.549 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: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -704.761339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.761339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.561339 (E_RNA) where: Base-Base interactions energy: -407.337 where: short stacking energy: -171.107 Base-Backbone interact. energy: -0.558 local terms energy: -208.666047 where: bonds (distance) C4'-P energy: -47.331 bonds (distance) P-C4' energy: -45.768 flat angles C4'-P-C4' energy: -50.386 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -37.947 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: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -613.430211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.430211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.830211 (E_RNA) where: Base-Base interactions energy: -330.143 where: short stacking energy: -161.419 Base-Backbone interact. energy: 2.012 local terms energy: -200.698864 where: bonds (distance) C4'-P energy: -45.120 bonds (distance) P-C4' energy: -51.452 flat angles C4'-P-C4' energy: -48.153 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -27.813 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: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -597.239890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.239890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.239890 (E_RNA) where: Base-Base interactions energy: -319.963 where: short stacking energy: -145.534 Base-Backbone interact. energy: -0.361 local terms energy: -186.916781 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -40.798 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -42.434 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: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1047.192261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.192261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.392261 (E_RNA) where: Base-Base interactions energy: -642.691 where: short stacking energy: -292.462 Base-Backbone interact. energy: -1.876 local terms energy: -310.825293 where: bonds (distance) C4'-P energy: -48.651 bonds (distance) P-C4' energy: -58.014 flat angles C4'-P-C4' energy: -64.790 flat angles P-C4'-P energy: -50.398 tors. eta vs tors. theta energy: -88.972 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: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1042.267061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.267061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.667061 (E_RNA) where: Base-Base interactions energy: -646.972 where: short stacking energy: -275.641 Base-Backbone interact. energy: -1.132 local terms energy: -300.563231 where: bonds (distance) C4'-P energy: -54.942 bonds (distance) P-C4' energy: -54.259 flat angles C4'-P-C4' energy: -65.276 flat angles P-C4'-P energy: -41.172 tors. eta vs tors. theta energy: -84.914 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: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1018.701727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.701727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.901727 (E_RNA) where: Base-Base interactions energy: -633.613 where: short stacking energy: -280.417 Base-Backbone interact. energy: -2.222 local terms energy: -291.066763 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -52.266 flat angles C4'-P-C4' energy: -62.336 flat angles P-C4'-P energy: -44.002 tors. eta vs tors. theta energy: -89.220 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: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -981.991329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.991329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.991329 (E_RNA) where: Base-Base interactions energy: -608.997 where: short stacking energy: -266.202 Base-Backbone interact. energy: -0.145 local terms energy: -282.848999 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -52.627 flat angles C4'-P-C4' energy: -59.576 flat angles P-C4'-P energy: -46.847 tors. eta vs tors. theta energy: -78.527 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: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -917.940459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.940459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.140459 (E_RNA) where: Base-Base interactions energy: -572.371 where: short stacking energy: -250.551 Base-Backbone interact. energy: -1.933 local terms energy: -251.837364 where: bonds (distance) C4'-P energy: -47.016 bonds (distance) P-C4' energy: -38.694 flat angles C4'-P-C4' energy: -55.247 flat angles P-C4'-P energy: -39.283 tors. eta vs tors. theta energy: -71.597 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: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -925.690892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.690892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.890892 (E_RNA) where: Base-Base interactions energy: -579.037 where: short stacking energy: -232.829 Base-Backbone interact. energy: -0.205 local terms energy: -254.648670 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -54.521 flat angles C4'-P-C4' energy: -48.701 flat angles P-C4'-P energy: -31.607 tors. eta vs tors. theta energy: -76.283 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: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -809.813321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.813321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.013321 (E_RNA) where: Base-Base interactions energy: -475.554 where: short stacking energy: -219.664 Base-Backbone interact. energy: -0.204 local terms energy: -242.254970 where: bonds (distance) C4'-P energy: -52.544 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -55.997 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -64.413 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: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -706.726366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.726366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.526366 (E_RNA) where: Base-Base interactions energy: -406.465 where: short stacking energy: -173.620 Base-Backbone interact. energy: -1.094 local terms energy: -210.967517 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -49.261 flat angles P-C4'-P energy: -33.004 tors. eta vs tors. theta energy: -38.565 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: 272 Temperature: 1.300000 Total energy: -609.881169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.881169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.681169 (E_RNA) where: Base-Base interactions energy: -333.620 where: short stacking energy: -172.712 Base-Backbone interact. energy: 1.580 local terms energy: -189.641188 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -40.993 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -31.842 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: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -615.683746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.683746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.083746 (E_RNA) where: Base-Base interactions energy: -332.668 where: short stacking energy: -147.025 Base-Backbone interact. energy: 0.830 local terms energy: -190.246353 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -41.568 flat angles C4'-P-C4' energy: -49.089 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -36.894 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: 273 Temperature: 0.900000 Total energy: -1064.212226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.212226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.612226 (E_RNA) where: Base-Base interactions energy: -658.783 where: short stacking energy: -288.065 Base-Backbone interact. energy: -0.043 local terms energy: -311.785910 where: bonds (distance) C4'-P energy: -49.664 bonds (distance) P-C4' energy: -62.866 flat angles C4'-P-C4' energy: -66.058 flat angles P-C4'-P energy: -46.425 tors. eta vs tors. theta energy: -86.772 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: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1046.409863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.409863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.609863 (E_RNA) where: Base-Base interactions energy: -642.866 where: short stacking energy: -272.687 Base-Backbone interact. energy: -2.536 local terms energy: -309.207378 where: bonds (distance) C4'-P energy: -63.318 bonds (distance) P-C4' energy: -53.712 flat angles C4'-P-C4' energy: -60.276 flat angles P-C4'-P energy: -46.285 tors. eta vs tors. theta energy: -85.617 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: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1015.545998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.545998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.745998 (E_RNA) where: Base-Base interactions energy: -650.137 where: short stacking energy: -272.119 Base-Backbone interact. energy: -0.092 local terms energy: -273.516526 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -55.000 flat angles C4'-P-C4' energy: -58.410 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -81.660 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: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -985.910118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.910118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.710118 (E_RNA) where: Base-Base interactions energy: -626.719 where: short stacking energy: -281.745 Base-Backbone interact. energy: -0.731 local terms energy: -270.259848 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -56.099 flat angles C4'-P-C4' energy: -53.790 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -90.599 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: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -898.021869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.021869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.421869 (E_RNA) where: Base-Base interactions energy: -549.005 where: short stacking energy: -241.959 Base-Backbone interact. energy: -1.342 local terms energy: -254.074264 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -62.768 flat angles P-C4'-P energy: -37.219 tors. eta vs tors. theta energy: -72.086 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: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -948.113605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.113605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.513605 (E_RNA) where: Base-Base interactions energy: -595.227 where: short stacking energy: -266.187 Base-Backbone interact. energy: -0.410 local terms energy: -258.876544 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -44.485 flat angles C4'-P-C4' energy: -56.371 flat angles P-C4'-P energy: -37.528 tors. eta vs tors. theta energy: -83.256 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: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -804.812021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.812021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.012021 (E_RNA) where: Base-Base interactions energy: -464.770 where: short stacking energy: -217.956 Base-Backbone interact. energy: -0.743 local terms energy: -247.498916 where: bonds (distance) C4'-P energy: -49.323 bonds (distance) P-C4' energy: -50.763 flat angles C4'-P-C4' energy: -48.096 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -67.273 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: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -681.998664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.998664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.398664 (E_RNA) where: Base-Base interactions energy: -400.152 where: short stacking energy: -170.366 Base-Backbone interact. energy: -2.042 local terms energy: -186.204851 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -39.099 flat angles C4'-P-C4' energy: -41.217 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -36.617 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: 273 Temperature: 1.300000 Total energy: -586.762754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.762754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.962754 (E_RNA) where: Base-Base interactions energy: -303.456 where: short stacking energy: -132.830 Base-Backbone interact. energy: -2.213 local terms energy: -189.293726 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -43.880 flat angles C4'-P-C4' energy: -59.081 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -23.430 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: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -599.295769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.295769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.895769 (E_RNA) where: Base-Base interactions energy: -324.115 where: short stacking energy: -136.520 Base-Backbone interact. energy: -1.009 local terms energy: -187.771488 where: bonds (distance) C4'-P energy: -47.171 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -37.799 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: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1050.626990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.626990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.826990 (E_RNA) where: Base-Base interactions energy: -662.612 where: short stacking energy: -281.192 Base-Backbone interact. energy: -0.552 local terms energy: -295.662809 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -54.986 flat angles C4'-P-C4' energy: -64.151 flat angles P-C4'-P energy: -45.397 tors. eta vs tors. theta energy: -85.844 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: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1047.280851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.280851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.680851 (E_RNA) where: Base-Base interactions energy: -658.739 where: short stacking energy: -283.919 Base-Backbone interact. energy: -2.131 local terms energy: -292.811126 where: bonds (distance) C4'-P energy: -48.073 bonds (distance) P-C4' energy: -54.759 flat angles C4'-P-C4' energy: -62.712 flat angles P-C4'-P energy: -40.397 tors. eta vs tors. theta energy: -86.870 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: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1020.623255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.623255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.623255 (E_RNA) where: Base-Base interactions energy: -628.710 where: short stacking energy: -276.678 Base-Backbone interact. energy: -1.012 local terms energy: -300.901998 where: bonds (distance) C4'-P energy: -53.661 bonds (distance) P-C4' energy: -56.017 flat angles C4'-P-C4' energy: -61.573 flat angles P-C4'-P energy: -42.433 tors. eta vs tors. theta energy: -87.218 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: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1006.714684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.714684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.114684 (E_RNA) where: Base-Base interactions energy: -636.914 where: short stacking energy: -286.532 Base-Backbone interact. energy: -0.937 local terms energy: -275.263994 where: bonds (distance) C4'-P energy: -48.098 bonds (distance) P-C4' energy: -41.073 flat angles C4'-P-C4' energy: -57.106 flat angles P-C4'-P energy: -39.156 tors. eta vs tors. theta energy: -89.831 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: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -988.537090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.537090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.937090 (E_RNA) where: Base-Base interactions energy: -623.966 where: short stacking energy: -267.759 Base-Backbone interact. energy: 0.815 local terms energy: -271.786598 where: bonds (distance) C4'-P energy: -51.481 bonds (distance) P-C4' energy: -55.369 flat angles C4'-P-C4' energy: -51.034 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -80.728 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: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -890.617272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.617272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.817272 (E_RNA) where: Base-Base interactions energy: -547.745 where: short stacking energy: -227.237 Base-Backbone interact. energy: -0.711 local terms energy: -250.361662 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -47.919 flat angles C4'-P-C4' energy: -55.953 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -69.300 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: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -835.915396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.915396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.715396 (E_RNA) where: Base-Base interactions energy: -503.744 where: short stacking energy: -225.954 Base-Backbone interact. energy: -0.512 local terms energy: -243.459298 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -45.282 flat angles C4'-P-C4' energy: -54.315 flat angles P-C4'-P energy: -36.759 tors. eta vs tors. theta energy: -61.484 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: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -711.338730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.338730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.138730 (E_RNA) where: Base-Base interactions energy: -429.440 where: short stacking energy: -185.299 Base-Backbone interact. energy: -1.831 local terms energy: -191.867625 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -38.353 flat angles C4'-P-C4' energy: -54.216 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -39.535 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: 274 Temperature: 1.300000 Total energy: -606.153775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.153775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.353775 (E_RNA) where: Base-Base interactions energy: -307.240 where: short stacking energy: -149.759 Base-Backbone interact. energy: -0.643 local terms energy: -206.471679 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -51.321 flat angles C4'-P-C4' energy: -45.976 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -33.035 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: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -577.797093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.797093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.797093 (E_RNA) where: Base-Base interactions energy: -320.608 where: short stacking energy: -155.015 Base-Backbone interact. energy: 1.048 local terms energy: -168.236384 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -38.509 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -25.062 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: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1072.521104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.521104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.921104 (E_RNA) where: Base-Base interactions energy: -662.870 where: short stacking energy: -297.604 Base-Backbone interact. energy: -2.024 local terms energy: -314.027265 where: bonds (distance) C4'-P energy: -54.027 bonds (distance) P-C4' energy: -57.348 flat angles C4'-P-C4' energy: -64.895 flat angles P-C4'-P energy: -44.410 tors. eta vs tors. theta energy: -93.347 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: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1043.539493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.539493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.939493 (E_RNA) where: Base-Base interactions energy: -661.543 where: short stacking energy: -282.247 Base-Backbone interact. energy: -0.434 local terms energy: -287.962831 where: bonds (distance) C4'-P energy: -52.685 bonds (distance) P-C4' energy: -52.429 flat angles C4'-P-C4' energy: -59.576 flat angles P-C4'-P energy: -42.728 tors. eta vs tors. theta energy: -80.543 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: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1018.982352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.982352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.382352 (E_RNA) where: Base-Base interactions energy: -639.903 where: short stacking energy: -282.470 Base-Backbone interact. energy: -0.268 local terms energy: -285.211457 where: bonds (distance) C4'-P energy: -54.410 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -58.764 flat angles P-C4'-P energy: -38.223 tors. eta vs tors. theta energy: -85.388 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: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -992.115634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.115634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.515634 (E_RNA) where: Base-Base interactions energy: -620.480 where: short stacking energy: -262.814 Base-Backbone interact. energy: -0.563 local terms energy: -277.472973 where: bonds (distance) C4'-P energy: -55.036 bonds (distance) P-C4' energy: -54.542 flat angles C4'-P-C4' energy: -59.962 flat angles P-C4'-P energy: -36.369 tors. eta vs tors. theta energy: -71.564 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: 5, replica: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -996.617218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.617218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.817218 (E_RNA) where: Base-Base interactions energy: -633.950 where: short stacking energy: -266.401 Base-Backbone interact. energy: 0.128 local terms energy: -270.994784 where: bonds (distance) C4'-P energy: -48.844 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -63.788 flat angles P-C4'-P energy: -32.362 tors. eta vs tors. theta energy: -81.225 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: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -914.666407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.666407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.866407 (E_RNA) where: Base-Base interactions energy: -591.216 where: short stacking energy: -245.377 Base-Backbone interact. energy: 0.558 local terms energy: -232.208168 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -54.443 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -70.668 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: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -793.175522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.175522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.175522 (E_RNA) where: Base-Base interactions energy: -477.465 where: short stacking energy: -214.418 Base-Backbone interact. energy: 0.201 local terms energy: -225.911511 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -48.786 flat angles C4'-P-C4' energy: -49.060 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -53.144 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: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -687.596027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.596027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.196027 (E_RNA) where: Base-Base interactions energy: -384.047 where: short stacking energy: -168.135 Base-Backbone interact. energy: -0.350 local terms energy: -216.799803 where: bonds (distance) C4'-P energy: -49.831 bonds (distance) P-C4' energy: -58.357 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -39.652 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: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -601.911843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.911843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.911843 (E_RNA) where: Base-Base interactions energy: -323.944 where: short stacking energy: -150.096 Base-Backbone interact. energy: -0.297 local terms energy: -187.670964 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -45.220 flat angles C4'-P-C4' energy: -41.890 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -27.110 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: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -583.940854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.940854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.940854 (E_RNA) where: Base-Base interactions energy: -300.320 where: short stacking energy: -130.261 Base-Backbone interact. energy: -0.369 local terms energy: -193.252447 where: bonds (distance) C4'-P energy: -53.718 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -41.339 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -31.597 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: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1047.226370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.226370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.626370 (E_RNA) where: Base-Base interactions energy: -653.803 where: short stacking energy: -278.703 Base-Backbone interact. energy: -3.586 local terms energy: -296.237286 where: bonds (distance) C4'-P energy: -57.345 bonds (distance) P-C4' energy: -49.656 flat angles C4'-P-C4' energy: -65.193 flat angles P-C4'-P energy: -39.462 tors. eta vs tors. theta energy: -84.582 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: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1040.086284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.086284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.486284 (E_RNA) where: Base-Base interactions energy: -670.499 where: short stacking energy: -295.965 Base-Backbone interact. energy: -1.476 local terms energy: -274.510978 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -62.484 flat angles P-C4'-P energy: -37.252 tors. eta vs tors. theta energy: -86.759 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: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1021.299935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.299935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.699935 (E_RNA) where: Base-Base interactions energy: -636.283 where: short stacking energy: -286.662 Base-Backbone interact. energy: -0.795 local terms energy: -290.622035 where: bonds (distance) C4'-P energy: -49.431 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -62.504 flat angles P-C4'-P energy: -48.479 tors. eta vs tors. theta energy: -89.296 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: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1014.097607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.097607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.297607 (E_RNA) where: Base-Base interactions energy: -636.130 where: short stacking energy: -281.892 Base-Backbone interact. energy: 0.001 local terms energy: -286.168998 where: bonds (distance) C4'-P energy: -53.465 bonds (distance) P-C4' energy: -55.331 flat angles C4'-P-C4' energy: -60.744 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -81.669 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: 5, replica: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -979.949149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.949149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.149149 (E_RNA) where: Base-Base interactions energy: -610.187 where: short stacking energy: -267.903 Base-Backbone interact. energy: -1.290 local terms energy: -276.672639 where: bonds (distance) C4'-P energy: -44.338 bonds (distance) P-C4' energy: -53.611 flat angles C4'-P-C4' energy: -61.429 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -85.996 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: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -890.348917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.348917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.748917 (E_RNA) where: Base-Base interactions energy: -541.145 where: short stacking energy: -238.954 Base-Backbone interact. energy: 0.265 local terms energy: -255.869532 where: bonds (distance) C4'-P energy: -49.971 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -64.995 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -69.181 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: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -776.295819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.295819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.295819 (E_RNA) where: Base-Base interactions energy: -452.545 where: short stacking energy: -207.076 Base-Backbone interact. energy: 2.964 local terms energy: -236.714427 where: bonds (distance) C4'-P energy: -46.191 bonds (distance) P-C4' energy: -46.929 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -35.124 tors. eta vs tors. theta energy: -60.853 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: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -657.723879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.723879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.723879 (E_RNA) where: Base-Base interactions energy: -379.742 where: short stacking energy: -174.969 Base-Backbone interact. energy: 5.547 local terms energy: -202.529256 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -54.119 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -34.968 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: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -628.815970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.815970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.215970 (E_RNA) where: Base-Base interactions energy: -349.485 where: short stacking energy: -166.680 Base-Backbone interact. energy: 0.091 local terms energy: -185.821945 where: bonds (distance) C4'-P energy: -34.087 bonds (distance) P-C4' energy: -50.948 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -35.908 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: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -598.330131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.330131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.330131 (E_RNA) where: Base-Base interactions energy: -332.499 where: short stacking energy: -152.209 Base-Backbone interact. energy: -0.401 local terms energy: -175.429563 where: bonds (distance) C4'-P energy: -50.054 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -31.304 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: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1056.594974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.594974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.994974 (E_RNA) where: Base-Base interactions energy: -643.613 where: short stacking energy: -284.311 Base-Backbone interact. energy: -2.471 local terms energy: -316.910929 where: bonds (distance) C4'-P energy: -58.188 bonds (distance) P-C4' energy: -63.202 flat angles C4'-P-C4' energy: -64.500 flat angles P-C4'-P energy: -47.372 tors. eta vs tors. theta energy: -83.648 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: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1048.893082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.893082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.293082 (E_RNA) where: Base-Base interactions energy: -654.802 where: short stacking energy: -273.856 Base-Backbone interact. energy: -1.869 local terms energy: -298.621915 where: bonds (distance) C4'-P energy: -54.301 bonds (distance) P-C4' energy: -55.481 flat angles C4'-P-C4' energy: -61.726 flat angles P-C4'-P energy: -43.047 tors. eta vs tors. theta energy: -84.067 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: 3, replica: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1014.263395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.263395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.263395 (E_RNA) where: Base-Base interactions energy: -654.515 where: short stacking energy: -291.100 Base-Backbone interact. energy: -0.426 local terms energy: -269.323020 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -58.031 flat angles P-C4'-P energy: -32.168 tors. eta vs tors. theta energy: -90.270 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: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -977.799007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.799007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.199007 (E_RNA) where: Base-Base interactions energy: -605.895 where: short stacking energy: -258.925 Base-Backbone interact. energy: -1.397 local terms energy: -276.907712 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -53.342 flat angles C4'-P-C4' energy: -60.015 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -82.509 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: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -970.692243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.692243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.092243 (E_RNA) where: Base-Base interactions energy: -610.865 where: short stacking energy: -265.413 Base-Backbone interact. energy: -1.786 local terms energy: -264.440945 where: bonds (distance) C4'-P energy: -44.211 bonds (distance) P-C4' energy: -44.373 flat angles C4'-P-C4' energy: -54.573 flat angles P-C4'-P energy: -41.486 tors. eta vs tors. theta energy: -79.798 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: 6, replica: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -888.739539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.739539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.139539 (E_RNA) where: Base-Base interactions energy: -545.550 where: short stacking energy: -222.834 Base-Backbone interact. energy: -0.769 local terms energy: -248.820937 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -52.250 flat angles C4'-P-C4' energy: -63.593 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -63.838 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: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -822.887744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.887744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.087744 (E_RNA) where: Base-Base interactions energy: -503.060 where: short stacking energy: -223.939 Base-Backbone interact. energy: -1.642 local terms energy: -226.385843 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -47.919 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -61.893 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: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -701.605123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.605123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.805123 (E_RNA) where: Base-Base interactions energy: -399.162 where: short stacking energy: -160.036 Base-Backbone interact. energy: -2.167 local terms energy: -208.476076 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -52.894 flat angles C4'-P-C4' energy: -54.036 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -30.958 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: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -577.837700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.837700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.037700 (E_RNA) where: Base-Base interactions energy: -294.879 where: short stacking energy: -122.348 Base-Backbone interact. energy: -1.547 local terms energy: -189.611596 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -45.841 flat angles P-C4'-P energy: -31.003 tors. eta vs tors. theta energy: -30.811 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: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -596.257091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.257091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.657091 (E_RNA) where: Base-Base interactions energy: -318.804 where: short stacking energy: -139.794 Base-Backbone interact. energy: -0.898 local terms energy: -182.955016 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -50.173 flat angles C4'-P-C4' energy: -48.977 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -31.426 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: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1072.844618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.844618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.244618 (E_RNA) where: Base-Base interactions energy: -670.360 where: short stacking energy: -293.724 Base-Backbone interact. energy: -2.229 local terms energy: -306.655676 where: bonds (distance) C4'-P energy: -56.940 bonds (distance) P-C4' energy: -58.230 flat angles C4'-P-C4' energy: -64.211 flat angles P-C4'-P energy: -42.688 tors. eta vs tors. theta energy: -84.586 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: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1037.907890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.907890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.107890 (E_RNA) where: Base-Base interactions energy: -656.465 where: short stacking energy: -290.723 Base-Backbone interact. energy: -0.077 local terms energy: -289.566313 where: bonds (distance) C4'-P energy: -46.505 bonds (distance) P-C4' energy: -52.250 flat angles C4'-P-C4' energy: -55.020 flat angles P-C4'-P energy: -51.239 tors. eta vs tors. theta energy: -84.552 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: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -998.704434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.704434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.104434 (E_RNA) where: Base-Base interactions energy: -620.975 where: short stacking energy: -271.135 Base-Backbone interact. energy: -0.937 local terms energy: -283.192240 where: bonds (distance) C4'-P energy: -51.979 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -60.348 flat angles P-C4'-P energy: -39.452 tors. eta vs tors. theta energy: -87.069 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: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -992.739243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.739243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.939243 (E_RNA) where: Base-Base interactions energy: -621.230 where: short stacking energy: -272.720 Base-Backbone interact. energy: -1.556 local terms energy: -278.152310 where: bonds (distance) C4'-P energy: -54.150 bonds (distance) P-C4' energy: -52.066 flat angles C4'-P-C4' energy: -61.087 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -81.793 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: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -957.918009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.918009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.118009 (E_RNA) where: Base-Base interactions energy: -590.015 where: short stacking energy: -256.510 Base-Backbone interact. energy: -1.888 local terms energy: -274.215289 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -53.841 flat angles C4'-P-C4' energy: -57.142 flat angles P-C4'-P energy: -44.477 tors. eta vs tors. theta energy: -74.366 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: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -891.000520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.000520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.000520 (E_RNA) where: Base-Base interactions energy: -540.550 where: short stacking energy: -237.123 Base-Backbone interact. energy: -0.697 local terms energy: -259.753160 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -57.364 flat angles C4'-P-C4' energy: -57.829 flat angles P-C4'-P energy: -39.923 tors. eta vs tors. theta energy: -64.058 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: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -787.226576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.226576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.426576 (E_RNA) where: Base-Base interactions energy: -466.793 where: short stacking energy: -202.945 Base-Backbone interact. energy: -0.618 local terms energy: -228.015005 where: bonds (distance) C4'-P energy: -43.937 bonds (distance) P-C4' energy: -40.509 flat angles C4'-P-C4' energy: -50.072 flat angles P-C4'-P energy: -34.889 tors. eta vs tors. theta energy: -58.607 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: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -694.205781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.205781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.605781 (E_RNA) where: Base-Base interactions energy: -404.192 where: short stacking energy: -190.421 Base-Backbone interact. energy: -0.026 local terms energy: -205.388216 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -37.242 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -42.194 tors. eta vs tors. theta energy: -42.668 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: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -645.099025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.099025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.299025 (E_RNA) where: Base-Base interactions energy: -342.480 where: short stacking energy: -146.228 Base-Backbone interact. energy: -1.185 local terms energy: -209.634213 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -52.068 flat angles C4'-P-C4' energy: -56.338 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -36.153 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: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -555.277952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.277952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.477952 (E_RNA) where: Base-Base interactions energy: -298.855 where: short stacking energy: -137.348 Base-Backbone interact. energy: 0.728 local terms energy: -165.350962 where: bonds (distance) C4'-P energy: -37.519 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -39.793 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -20.027 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: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1064.594735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.594735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.794735 (E_RNA) where: Base-Base interactions energy: -675.534 where: short stacking energy: -284.433 Base-Backbone interact. energy: -2.515 local terms energy: -294.746554 where: bonds (distance) C4'-P energy: -57.143 bonds (distance) P-C4' energy: -55.648 flat angles C4'-P-C4' energy: -61.935 flat angles P-C4'-P energy: -34.472 tors. eta vs tors. theta energy: -85.549 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: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1054.386736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.386736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.786736 (E_RNA) where: Base-Base interactions energy: -652.473 where: short stacking energy: -288.791 Base-Backbone interact. energy: 0.762 local terms energy: -309.075616 where: bonds (distance) C4'-P energy: -53.488 bonds (distance) P-C4' energy: -60.270 flat angles C4'-P-C4' energy: -64.000 flat angles P-C4'-P energy: -44.367 tors. eta vs tors. theta energy: -86.951 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: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1008.875077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.875077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.075077 (E_RNA) where: Base-Base interactions energy: -637.592 where: short stacking energy: -271.997 Base-Backbone interact. energy: -1.980 local terms energy: -277.502432 where: bonds (distance) C4'-P energy: -50.965 bonds (distance) P-C4' energy: -53.318 flat angles C4'-P-C4' energy: -55.006 flat angles P-C4'-P energy: -38.701 tors. eta vs tors. theta energy: -79.512 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: 4, replica: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -999.915341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.915341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.115341 (E_RNA) where: Base-Base interactions energy: -641.695 where: short stacking energy: -255.808 Base-Backbone interact. energy: 0.621 local terms energy: -267.041328 where: bonds (distance) C4'-P energy: -48.887 bonds (distance) P-C4' energy: -50.527 flat angles C4'-P-C4' energy: -57.318 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -77.425 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: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -966.196391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.196391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.596391 (E_RNA) where: Base-Base interactions energy: -606.593 where: short stacking energy: -266.431 Base-Backbone interact. energy: -0.189 local terms energy: -265.814707 where: bonds (distance) C4'-P energy: -41.463 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -59.994 flat angles P-C4'-P energy: -40.606 tors. eta vs tors. theta energy: -80.116 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: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -882.321631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.321631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.321631 (E_RNA) where: Base-Base interactions energy: -530.671 where: short stacking energy: -235.068 Base-Backbone interact. energy: -0.355 local terms energy: -261.295165 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -49.863 flat angles C4'-P-C4' energy: -52.143 flat angles P-C4'-P energy: -43.604 tors. eta vs tors. theta energy: -69.266 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: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -767.654151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.654151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.654151 (E_RNA) where: Base-Base interactions energy: -445.682 where: short stacking energy: -191.066 Base-Backbone interact. energy: -0.080 local terms energy: -231.892471 where: bonds (distance) C4'-P energy: -46.609 bonds (distance) P-C4' energy: -47.525 flat angles C4'-P-C4' energy: -47.018 flat angles P-C4'-P energy: -38.430 tors. eta vs tors. theta energy: -52.310 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: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -711.510491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.510491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.910491 (E_RNA) where: Base-Base interactions energy: -402.073 where: short stacking energy: -176.634 Base-Backbone interact. energy: 5.184 local terms energy: -230.021466 where: bonds (distance) C4'-P energy: -50.566 bonds (distance) P-C4' energy: -50.535 flat angles C4'-P-C4' energy: -50.223 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -45.288 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: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -612.989406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.989406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.189406 (E_RNA) where: Base-Base interactions energy: -335.913 where: short stacking energy: -141.405 Base-Backbone interact. energy: -0.749 local terms energy: -184.528047 where: bonds (distance) C4'-P energy: -46.765 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -29.480 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: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -558.410611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.410611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.410611 (E_RNA) where: Base-Base interactions energy: -297.588 where: short stacking energy: -135.762 Base-Backbone interact. energy: 4.442 local terms energy: -175.263695 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -45.788 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -28.184 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: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1057.488292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.488292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.888292 (E_RNA) where: Base-Base interactions energy: -652.769 where: short stacking energy: -289.844 Base-Backbone interact. energy: -0.935 local terms energy: -310.184774 where: bonds (distance) C4'-P energy: -59.602 bonds (distance) P-C4' energy: -60.749 flat angles C4'-P-C4' energy: -58.698 flat angles P-C4'-P energy: -45.932 tors. eta vs tors. theta energy: -85.205 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: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1044.432344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.432344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.832344 (E_RNA) where: Base-Base interactions energy: -654.746 where: short stacking energy: -275.246 Base-Backbone interact. energy: -1.579 local terms energy: -294.507690 where: bonds (distance) C4'-P energy: -50.538 bonds (distance) P-C4' energy: -57.279 flat angles C4'-P-C4' energy: -58.532 flat angles P-C4'-P energy: -45.061 tors. eta vs tors. theta energy: -83.097 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: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1028.314639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.314639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.714639 (E_RNA) where: Base-Base interactions energy: -632.986 where: short stacking energy: -264.031 Base-Backbone interact. energy: -0.416 local terms energy: -301.312421 where: bonds (distance) C4'-P energy: -57.157 bonds (distance) P-C4' energy: -58.147 flat angles C4'-P-C4' energy: -60.435 flat angles P-C4'-P energy: -40.256 tors. eta vs tors. theta energy: -85.318 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: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -997.189572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.189572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.589572 (E_RNA) where: Base-Base interactions energy: -626.119 where: short stacking energy: -271.403 Base-Backbone interact. energy: 0.152 local terms energy: -277.622172 where: bonds (distance) C4'-P energy: -52.785 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -57.158 flat angles P-C4'-P energy: -39.503 tors. eta vs tors. theta energy: -85.191 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: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -961.948259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.948259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.148259 (E_RNA) where: Base-Base interactions energy: -615.437 where: short stacking energy: -266.546 Base-Backbone interact. energy: -1.077 local terms energy: -253.633808 where: bonds (distance) C4'-P energy: -42.875 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -57.592 flat angles P-C4'-P energy: -34.324 tors. eta vs tors. theta energy: -80.385 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: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -882.612566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.612566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.812566 (E_RNA) where: Base-Base interactions energy: -522.352 where: short stacking energy: -216.519 Base-Backbone interact. energy: -0.138 local terms energy: -268.322972 where: bonds (distance) C4'-P energy: -44.567 bonds (distance) P-C4' energy: -58.525 flat angles C4'-P-C4' energy: -53.838 flat angles P-C4'-P energy: -36.314 tors. eta vs tors. theta energy: -75.079 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: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -747.621914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.621914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.021914 (E_RNA) where: Base-Base interactions energy: -423.651 where: short stacking energy: -175.282 Base-Backbone interact. energy: -0.728 local terms energy: -229.642796 where: bonds (distance) C4'-P energy: -45.581 bonds (distance) P-C4' energy: -48.476 flat angles C4'-P-C4' energy: -50.604 flat angles P-C4'-P energy: -37.697 tors. eta vs tors. theta energy: -47.285 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: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -701.062847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.062847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.862847 (E_RNA) where: Base-Base interactions energy: -402.962 where: short stacking energy: -168.780 Base-Backbone interact. energy: 0.043 local terms energy: -209.943686 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -52.486 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -46.665 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: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -595.381488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.381488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.581488 (E_RNA) where: Base-Base interactions energy: -338.703 where: short stacking energy: -151.144 Base-Backbone interact. energy: -1.447 local terms energy: -163.430958 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -36.381 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -31.009 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: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -591.202190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.202190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.402190 (E_RNA) where: Base-Base interactions energy: -316.786 where: short stacking energy: -142.193 Base-Backbone interact. energy: 0.414 local terms energy: -183.030507 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -26.369 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: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1049.611448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.611448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.011448 (E_RNA) where: Base-Base interactions energy: -661.831 where: short stacking energy: -297.054 Base-Backbone interact. energy: -1.107 local terms energy: -293.073374 where: bonds (distance) C4'-P energy: -56.905 bonds (distance) P-C4' energy: -50.743 flat angles C4'-P-C4' energy: -60.521 flat angles P-C4'-P energy: -39.372 tors. eta vs tors. theta energy: -85.533 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: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1038.997643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.997643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.197643 (E_RNA) where: Base-Base interactions energy: -648.206 where: short stacking energy: -266.907 Base-Backbone interact. energy: -0.124 local terms energy: -298.867576 where: bonds (distance) C4'-P energy: -52.810 bonds (distance) P-C4' energy: -53.570 flat angles C4'-P-C4' energy: -59.252 flat angles P-C4'-P energy: -44.897 tors. eta vs tors. theta energy: -88.338 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: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1030.625351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.625351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.625351 (E_RNA) where: Base-Base interactions energy: -658.955 where: short stacking energy: -287.353 Base-Backbone interact. energy: -0.124 local terms energy: -281.546492 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -48.426 flat angles C4'-P-C4' energy: -61.028 flat angles P-C4'-P energy: -44.336 tors. eta vs tors. theta energy: -86.077 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: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -989.514828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.514828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.514828 (E_RNA) where: Base-Base interactions energy: -618.957 where: short stacking energy: -253.495 Base-Backbone interact. energy: -0.255 local terms energy: -280.302816 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -62.568 flat angles C4'-P-C4' energy: -62.065 flat angles P-C4'-P energy: -37.841 tors. eta vs tors. theta energy: -74.057 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: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -932.590969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.590969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.990969 (E_RNA) where: Base-Base interactions energy: -571.015 where: short stacking energy: -253.444 Base-Backbone interact. energy: 0.720 local terms energy: -268.696503 where: bonds (distance) C4'-P energy: -45.827 bonds (distance) P-C4' energy: -54.029 flat angles C4'-P-C4' energy: -51.372 flat angles P-C4'-P energy: -37.755 tors. eta vs tors. theta energy: -79.713 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: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -874.150359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.150359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.350359 (E_RNA) where: Base-Base interactions energy: -522.459 where: short stacking energy: -236.489 Base-Backbone interact. energy: -0.005 local terms energy: -259.886359 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -51.565 flat angles C4'-P-C4' energy: -56.960 flat angles P-C4'-P energy: -35.503 tors. eta vs tors. theta energy: -68.239 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: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -743.372857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.372857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.772857 (E_RNA) where: Base-Base interactions energy: -407.764 where: short stacking energy: -181.884 Base-Backbone interact. energy: -0.330 local terms energy: -241.678734 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -52.930 flat angles C4'-P-C4' energy: -57.658 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -49.930 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: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -712.307810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.307810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.707810 (E_RNA) where: Base-Base interactions energy: -394.567 where: short stacking energy: -170.912 Base-Backbone interact. energy: -0.719 local terms energy: -223.422131 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -60.207 flat angles C4'-P-C4' energy: -54.350 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -46.636 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: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -644.965391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.965391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.565391 (E_RNA) where: Base-Base interactions energy: -350.422 where: short stacking energy: -172.083 Base-Backbone interact. energy: 0.399 local terms energy: -208.542687 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -49.521 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -48.752 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: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -571.229963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.229963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.429963 (E_RNA) where: Base-Base interactions energy: -300.764 where: short stacking energy: -137.813 Base-Backbone interact. energy: -0.304 local terms energy: -178.361859 where: bonds (distance) C4'-P energy: -41.142 bonds (distance) P-C4' energy: -48.077 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -37.679 tors. eta vs tors. theta energy: -12.211 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: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1060.350762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.350762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.550762 (E_RNA) where: Base-Base interactions energy: -656.777 where: short stacking energy: -289.904 Base-Backbone interact. energy: -2.105 local terms energy: -309.668378 where: bonds (distance) C4'-P energy: -51.992 bonds (distance) P-C4' energy: -57.698 flat angles C4'-P-C4' energy: -65.026 flat angles P-C4'-P energy: -43.496 tors. eta vs tors. theta energy: -91.456 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: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1028.234502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.234502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.634502 (E_RNA) where: Base-Base interactions energy: -639.412 where: short stacking energy: -280.774 Base-Backbone interact. energy: 0.671 local terms energy: -295.893616 where: bonds (distance) C4'-P energy: -52.636 bonds (distance) P-C4' energy: -55.554 flat angles C4'-P-C4' energy: -63.118 flat angles P-C4'-P energy: -40.914 tors. eta vs tors. theta energy: -83.671 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: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1025.295623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.295623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.295623 (E_RNA) where: Base-Base interactions energy: -647.454 where: short stacking energy: -278.647 Base-Backbone interact. energy: -0.360 local terms energy: -287.481299 where: bonds (distance) C4'-P energy: -46.881 bonds (distance) P-C4' energy: -59.214 flat angles C4'-P-C4' energy: -60.717 flat angles P-C4'-P energy: -38.563 tors. eta vs tors. theta energy: -82.107 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: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -994.354452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.354452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.554452 (E_RNA) where: Base-Base interactions energy: -622.790 where: short stacking energy: -248.655 Base-Backbone interact. energy: -0.946 local terms energy: -278.819108 where: bonds (distance) C4'-P energy: -51.218 bonds (distance) P-C4' energy: -61.137 flat angles C4'-P-C4' energy: -57.177 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -78.949 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: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -930.632543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.632543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.032543 (E_RNA) where: Base-Base interactions energy: -591.304 where: short stacking energy: -264.017 Base-Backbone interact. energy: -0.744 local terms energy: -244.984204 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -54.665 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -77.623 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: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -884.485799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.485799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.685799 (E_RNA) where: Base-Base interactions energy: -545.087 where: short stacking energy: -240.895 Base-Backbone interact. energy: 0.789 local terms energy: -248.388434 where: bonds (distance) C4'-P energy: -49.215 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -34.489 tors. eta vs tors. theta energy: -67.165 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: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -746.473876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.473876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.673876 (E_RNA) where: Base-Base interactions energy: -439.970 where: short stacking energy: -192.362 Base-Backbone interact. energy: 2.198 local terms energy: -216.902204 where: bonds (distance) C4'-P energy: -48.371 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -49.563 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: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -731.911818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.911818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.311818 (E_RNA) where: Base-Base interactions energy: -429.784 where: short stacking energy: -203.069 Base-Backbone interact. energy: -1.085 local terms energy: -207.443040 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -51.164 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -52.822 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: 282 Temperature: 1.300000 Total energy: -594.073582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.073582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.273582 (E_RNA) where: Base-Base interactions energy: -301.697 where: short stacking energy: -116.373 Base-Backbone interact. energy: -0.276 local terms energy: -200.301096 where: bonds (distance) C4'-P energy: -51.160 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -46.313 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: -23.870 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: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -597.931171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.931171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.131171 (E_RNA) where: Base-Base interactions energy: -322.590 where: short stacking energy: -148.330 Base-Backbone interact. energy: -1.153 local terms energy: -182.388886 where: bonds (distance) C4'-P energy: -48.962 bonds (distance) P-C4' energy: -47.547 flat angles C4'-P-C4' energy: -41.623 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -26.562 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: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1054.917653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.917653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.317653 (E_RNA) where: Base-Base interactions energy: -667.447 where: short stacking energy: -290.421 Base-Backbone interact. energy: -0.834 local terms energy: -293.037148 where: bonds (distance) C4'-P energy: -57.162 bonds (distance) P-C4' energy: -51.068 flat angles C4'-P-C4' energy: -55.326 flat angles P-C4'-P energy: -42.768 tors. eta vs tors. theta energy: -86.712 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: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1033.989146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.989146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.389146 (E_RNA) where: Base-Base interactions energy: -631.967 where: short stacking energy: -289.977 Base-Backbone interact. energy: -0.598 local terms energy: -307.824044 where: bonds (distance) C4'-P energy: -60.516 bonds (distance) P-C4' energy: -56.252 flat angles C4'-P-C4' energy: -58.701 flat angles P-C4'-P energy: -44.764 tors. eta vs tors. theta energy: -87.591 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: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1026.445166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.445166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.445166 (E_RNA) where: Base-Base interactions energy: -638.285 where: short stacking energy: -271.202 Base-Backbone interact. energy: -0.393 local terms energy: -297.767026 where: bonds (distance) C4'-P energy: -49.227 bonds (distance) P-C4' energy: -59.755 flat angles C4'-P-C4' energy: -60.191 flat angles P-C4'-P energy: -39.006 tors. eta vs tors. theta energy: -89.588 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: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -961.866585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.866585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.266585 (E_RNA) where: Base-Base interactions energy: -592.452 where: short stacking energy: -256.494 Base-Backbone interact. energy: 3.659 local terms energy: -279.473592 where: bonds (distance) C4'-P energy: -50.737 bonds (distance) P-C4' energy: -52.519 flat angles C4'-P-C4' energy: -52.650 flat angles P-C4'-P energy: -40.602 tors. eta vs tors. theta energy: -82.966 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: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -983.467179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.467179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.867179 (E_RNA) where: Base-Base interactions energy: -618.526 where: short stacking energy: -255.366 Base-Backbone interact. energy: -1.886 local terms energy: -269.455522 where: bonds (distance) C4'-P energy: -52.046 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -48.995 flat angles P-C4'-P energy: -45.394 tors. eta vs tors. theta energy: -77.980 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: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -871.404723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.404723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.804723 (E_RNA) where: Base-Base interactions energy: -532.963 where: short stacking energy: -228.968 Base-Backbone interact. energy: -0.296 local terms energy: -244.545191 where: bonds (distance) C4'-P energy: -47.992 bonds (distance) P-C4' energy: -43.880 flat angles C4'-P-C4' energy: -52.977 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -69.904 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: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -758.612125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.612125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.612125 (E_RNA) where: Base-Base interactions energy: -456.089 where: short stacking energy: -205.455 Base-Backbone interact. energy: 7.079 local terms energy: -219.602537 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -50.062 flat angles C4'-P-C4' energy: -45.430 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -48.317 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: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -752.158483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.158483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.558483 (E_RNA) where: Base-Base interactions energy: -435.818 where: short stacking energy: -185.065 Base-Backbone interact. energy: -0.878 local terms energy: -221.862522 where: bonds (distance) C4'-P energy: -47.090 bonds (distance) P-C4' energy: -42.242 flat angles C4'-P-C4' energy: -44.715 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -56.811 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: 283 Temperature: 1.300000 Total energy: -598.457016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.457016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.657016 (E_RNA) where: Base-Base interactions energy: -339.630 where: short stacking energy: -143.681 Base-Backbone interact. energy: 0.156 local terms energy: -176.182834 where: bonds (distance) C4'-P energy: -37.092 bonds (distance) P-C4' energy: -49.645 flat angles C4'-P-C4' energy: -40.180 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -25.568 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: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -587.799782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.799782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.199782 (E_RNA) where: Base-Base interactions energy: -303.534 where: short stacking energy: -138.771 Base-Backbone interact. energy: 0.509 local terms energy: -191.174757 where: bonds (distance) C4'-P energy: -45.618 bonds (distance) P-C4' energy: -46.749 flat angles C4'-P-C4' energy: -51.742 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -20.120 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: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1050.736418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.736418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.736418 (E_RNA) where: Base-Base interactions energy: -652.830 where: short stacking energy: -295.382 Base-Backbone interact. energy: -1.565 local terms energy: -306.340632 where: bonds (distance) C4'-P energy: -52.805 bonds (distance) P-C4' energy: -53.800 flat angles C4'-P-C4' energy: -63.404 flat angles P-C4'-P energy: -48.520 tors. eta vs tors. theta energy: -87.811 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: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1003.562662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.562662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.962662 (E_RNA) where: Base-Base interactions energy: -622.815 where: short stacking energy: -257.899 Base-Backbone interact. energy: -1.333 local terms energy: -285.815053 where: bonds (distance) C4'-P energy: -56.540 bonds (distance) P-C4' energy: -50.361 flat angles C4'-P-C4' energy: -61.325 flat angles P-C4'-P energy: -37.233 tors. eta vs tors. theta energy: -80.355 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: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1027.705251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.705251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.905251 (E_RNA) where: Base-Base interactions energy: -630.636 where: short stacking energy: -279.490 Base-Backbone interact. energy: -1.073 local terms energy: -304.196531 where: bonds (distance) C4'-P energy: -50.030 bonds (distance) P-C4' energy: -57.825 flat angles C4'-P-C4' energy: -64.070 flat angles P-C4'-P energy: -48.270 tors. eta vs tors. theta energy: -84.002 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: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -968.371219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.371219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.571219 (E_RNA) where: Base-Base interactions energy: -601.644 where: short stacking energy: -260.950 Base-Backbone interact. energy: -1.632 local terms energy: -273.295198 where: bonds (distance) C4'-P energy: -49.538 bonds (distance) P-C4' energy: -54.342 flat angles C4'-P-C4' energy: -52.392 flat angles P-C4'-P energy: -37.551 tors. eta vs tors. theta energy: -79.472 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: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -989.921200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.921200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.321200 (E_RNA) where: Base-Base interactions energy: -616.519 where: short stacking energy: -257.696 Base-Backbone interact. energy: 0.536 local terms energy: -280.338168 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -61.481 flat angles P-C4'-P energy: -47.870 tors. eta vs tors. theta energy: -78.404 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: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -884.167141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.167141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.567141 (E_RNA) where: Base-Base interactions energy: -551.884 where: short stacking energy: -230.761 Base-Backbone interact. energy: -2.083 local terms energy: -236.600707 where: bonds (distance) C4'-P energy: -47.329 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -45.767 flat angles P-C4'-P energy: -30.174 tors. eta vs tors. theta energy: -73.053 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: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -758.685207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.685207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.885207 (E_RNA) where: Base-Base interactions energy: -442.115 where: short stacking energy: -196.599 Base-Backbone interact. energy: 0.287 local terms energy: -225.056839 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -47.077 flat angles C4'-P-C4' energy: -51.442 flat angles P-C4'-P energy: -39.307 tors. eta vs tors. theta energy: -47.300 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: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -744.977798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.977798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.177798 (E_RNA) where: Base-Base interactions energy: -449.129 where: short stacking energy: -190.075 Base-Backbone interact. energy: -0.964 local terms energy: -203.084064 where: bonds (distance) C4'-P energy: -38.322 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -49.403 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -47.020 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: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -590.808307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.808307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.408307 (E_RNA) where: Base-Base interactions energy: -321.217 where: short stacking energy: -149.263 Base-Backbone interact. energy: -0.671 local terms energy: -182.520279 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -30.900 tors. eta vs tors. theta energy: -32.252 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: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -570.637891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.637891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.637891 (E_RNA) where: Base-Base interactions energy: -285.508 where: short stacking energy: -129.115 Base-Backbone interact. energy: -0.792 local terms energy: -194.338231 where: bonds (distance) C4'-P energy: -54.594 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -27.016 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: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1061.644412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.644412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.644412 (E_RNA) where: Base-Base interactions energy: -660.741 where: short stacking energy: -297.789 Base-Backbone interact. energy: -0.296 local terms energy: -310.607348 where: bonds (distance) C4'-P energy: -55.374 bonds (distance) P-C4' energy: -54.087 flat angles C4'-P-C4' energy: -63.380 flat angles P-C4'-P energy: -49.314 tors. eta vs tors. theta energy: -88.452 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: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1052.089130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.089130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.289130 (E_RNA) where: Base-Base interactions energy: -660.120 where: short stacking energy: -283.769 Base-Backbone interact. energy: 0.259 local terms energy: -300.427232 where: bonds (distance) C4'-P energy: -57.060 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -65.411 flat angles P-C4'-P energy: -43.953 tors. eta vs tors. theta energy: -88.371 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: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -988.576890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.576890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.976890 (E_RNA) where: Base-Base interactions energy: -605.956 where: short stacking energy: -256.336 Base-Backbone interact. energy: -0.417 local terms energy: -288.603757 where: bonds (distance) C4'-P energy: -53.019 bonds (distance) P-C4' energy: -53.176 flat angles C4'-P-C4' energy: -60.185 flat angles P-C4'-P energy: -43.154 tors. eta vs tors. theta energy: -79.070 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: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1000.799734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.799734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.999734 (E_RNA) where: Base-Base interactions energy: -645.532 where: short stacking energy: -272.768 Base-Backbone interact. energy: -0.596 local terms energy: -262.872144 where: bonds (distance) C4'-P energy: -39.130 bonds (distance) P-C4' energy: -48.613 flat angles C4'-P-C4' energy: -55.824 flat angles P-C4'-P energy: -36.603 tors. eta vs tors. theta energy: -82.702 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: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -938.673375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.673375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.073375 (E_RNA) where: Base-Base interactions energy: -592.333 where: short stacking energy: -273.140 Base-Backbone interact. energy: -1.569 local terms energy: -251.171254 where: bonds (distance) C4'-P energy: -34.758 bonds (distance) P-C4' energy: -38.880 flat angles C4'-P-C4' energy: -54.936 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -87.284 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: 6, replica: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -894.362540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.362540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.362540 (E_RNA) where: Base-Base interactions energy: -572.972 where: short stacking energy: -231.756 Base-Backbone interact. energy: 3.555 local terms energy: -234.945330 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -42.200 flat angles C4'-P-C4' energy: -54.796 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -66.236 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: 7, replica: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -792.901719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.901719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.301719 (E_RNA) where: Base-Base interactions energy: -474.513 where: short stacking energy: -206.350 Base-Backbone interact. energy: -0.445 local terms energy: -224.343483 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -49.678 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -61.746 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: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -750.255110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.255110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.255110 (E_RNA) where: Base-Base interactions energy: -425.774 where: short stacking energy: -187.394 Base-Backbone interact. energy: 2.093 local terms energy: -236.573690 where: bonds (distance) C4'-P energy: -53.732 bonds (distance) P-C4' energy: -52.956 flat angles C4'-P-C4' energy: -53.236 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -42.299 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: 285 Temperature: 1.300000 Total energy: -604.834660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.834660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.034660 (E_RNA) where: Base-Base interactions energy: -322.431 where: short stacking energy: -127.960 Base-Backbone interact. energy: -0.781 local terms energy: -189.822317 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -52.613 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -21.694 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: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -575.743312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.743312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.343312 (E_RNA) where: Base-Base interactions energy: -306.136 where: short stacking energy: -149.459 Base-Backbone interact. energy: -0.691 local terms energy: -182.515962 where: bonds (distance) C4'-P energy: -47.242 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -47.656 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -27.163 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: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1058.239812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.239812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.639812 (E_RNA) where: Base-Base interactions energy: -650.222 where: short stacking energy: -285.724 Base-Backbone interact. energy: -1.572 local terms energy: -312.846053 where: bonds (distance) C4'-P energy: -53.977 bonds (distance) P-C4' energy: -61.582 flat angles C4'-P-C4' energy: -62.895 flat angles P-C4'-P energy: -44.347 tors. eta vs tors. theta energy: -90.044 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: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1040.839316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.839316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.239316 (E_RNA) where: Base-Base interactions energy: -654.502 where: short stacking energy: -289.158 Base-Backbone interact. energy: -0.496 local terms energy: -292.241260 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -55.722 flat angles C4'-P-C4' energy: -58.454 flat angles P-C4'-P energy: -45.049 tors. eta vs tors. theta energy: -86.978 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: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1006.151426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.151426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.351426 (E_RNA) where: Base-Base interactions energy: -631.620 where: short stacking energy: -268.831 Base-Backbone interact. energy: -0.432 local terms energy: -282.299215 where: bonds (distance) C4'-P energy: -49.104 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -63.659 flat angles P-C4'-P energy: -45.747 tors. eta vs tors. theta energy: -79.528 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: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -992.092330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.092330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.892330 (E_RNA) where: Base-Base interactions energy: -640.906 where: short stacking energy: -279.957 Base-Backbone interact. energy: 0.881 local terms energy: -263.867767 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -58.286 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -82.590 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: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -911.756943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.756943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.956943 (E_RNA) where: Base-Base interactions energy: -561.914 where: short stacking energy: -223.210 Base-Backbone interact. energy: 1.610 local terms energy: -259.652603 where: bonds (distance) C4'-P energy: -57.957 bonds (distance) P-C4' energy: -47.607 flat angles C4'-P-C4' energy: -54.490 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -67.943 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: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -914.968868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.968868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.168868 (E_RNA) where: Base-Base interactions energy: -558.780 where: short stacking energy: -257.192 Base-Backbone interact. energy: -0.636 local terms energy: -263.752771 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -61.240 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -83.749 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: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -784.137219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.137219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.937219 (E_RNA) where: Base-Base interactions energy: -467.050 where: short stacking energy: -195.796 Base-Backbone interact. energy: -0.200 local terms energy: -228.687028 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -52.644 flat angles P-C4'-P energy: -40.056 tors. eta vs tors. theta energy: -49.382 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: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -693.048903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.048903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.648903 (E_RNA) where: Base-Base interactions energy: -398.209 where: short stacking energy: -182.961 Base-Backbone interact. energy: 4.367 local terms energy: -212.806581 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -42.099 flat angles C4'-P-C4' energy: -50.059 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -44.349 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: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -626.384142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.384142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.584142 (E_RNA) where: Base-Base interactions energy: -351.182 where: short stacking energy: -155.169 Base-Backbone interact. energy: -0.748 local terms energy: -182.653567 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -32.837 tors. eta vs tors. theta energy: -28.412 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: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -548.199013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.199013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.399013 (E_RNA) where: Base-Base interactions energy: -292.436 where: short stacking energy: -139.754 Base-Backbone interact. energy: -0.187 local terms energy: -163.776306 where: bonds (distance) C4'-P energy: -50.792 bonds (distance) P-C4' energy: -50.856 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -14.478 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: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1041.646283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.646283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.046283 (E_RNA) where: Base-Base interactions energy: -642.344 where: short stacking energy: -272.824 Base-Backbone interact. energy: -0.150 local terms energy: -305.552727 where: bonds (distance) C4'-P energy: -53.854 bonds (distance) P-C4' energy: -58.736 flat angles C4'-P-C4' energy: -61.073 flat angles P-C4'-P energy: -45.496 tors. eta vs tors. theta energy: -86.393 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: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1044.527534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.527534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.927534 (E_RNA) where: Base-Base interactions energy: -653.364 where: short stacking energy: -280.000 Base-Backbone interact. energy: -0.078 local terms energy: -297.485914 where: bonds (distance) C4'-P energy: -53.491 bonds (distance) P-C4' energy: -54.117 flat angles C4'-P-C4' energy: -55.141 flat angles P-C4'-P energy: -46.189 tors. eta vs tors. theta energy: -88.547 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: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -982.642183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.642183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.042183 (E_RNA) where: Base-Base interactions energy: -602.269 where: short stacking energy: -260.063 Base-Backbone interact. energy: -0.002 local terms energy: -286.771204 where: bonds (distance) C4'-P energy: -50.320 bonds (distance) P-C4' energy: -54.984 flat angles C4'-P-C4' energy: -55.905 flat angles P-C4'-P energy: -42.698 tors. eta vs tors. theta energy: -82.864 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: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1011.596555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.596555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.996555 (E_RNA) where: Base-Base interactions energy: -635.314 where: short stacking energy: -265.136 Base-Backbone interact. energy: 1.931 local terms energy: -284.613059 where: bonds (distance) C4'-P energy: -49.734 bonds (distance) P-C4' energy: -50.961 flat angles C4'-P-C4' energy: -56.899 flat angles P-C4'-P energy: -43.108 tors. eta vs tors. theta energy: -83.910 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: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -932.828946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.828946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.228946 (E_RNA) where: Base-Base interactions energy: -580.376 where: short stacking energy: -246.682 Base-Backbone interact. energy: -0.892 local terms energy: -257.961550 where: bonds (distance) C4'-P energy: -47.568 bonds (distance) P-C4' energy: -43.935 flat angles C4'-P-C4' energy: -59.621 flat angles P-C4'-P energy: -35.793 tors. eta vs tors. theta energy: -71.044 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: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -958.393614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.393614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.593614 (E_RNA) where: Base-Base interactions energy: -603.958 where: short stacking energy: -264.893 Base-Backbone interact. energy: -0.536 local terms energy: -262.099224 where: bonds (distance) C4'-P energy: -50.628 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -55.773 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: -76.969 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: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -748.397543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.397543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.397543 (E_RNA) where: Base-Base interactions energy: -423.957 where: short stacking energy: -182.831 Base-Backbone interact. energy: 0.002 local terms energy: -234.443255 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -56.353 flat angles C4'-P-C4' energy: -53.347 flat angles P-C4'-P energy: -33.539 tors. eta vs tors. theta energy: -49.705 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: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -687.002215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.002215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.002215 (E_RNA) where: Base-Base interactions energy: -389.315 where: short stacking energy: -157.796 Base-Backbone interact. energy: 1.023 local terms energy: -208.710199 where: bonds (distance) C4'-P energy: -45.125 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -53.565 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -35.984 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: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -594.240154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.240154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.040154 (E_RNA) where: Base-Base interactions energy: -315.917 where: short stacking energy: -149.303 Base-Backbone interact. energy: -0.827 local terms energy: -189.295570 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -48.867 flat angles C4'-P-C4' energy: -45.435 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -28.462 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: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -572.420958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.420958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.820958 (E_RNA) where: Base-Base interactions energy: -297.143 where: short stacking energy: -119.028 Base-Backbone interact. energy: 1.514 local terms energy: -183.191417 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -49.509 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -22.208 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: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1060.093088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.093088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.493088 (E_RNA) where: Base-Base interactions energy: -668.398 where: short stacking energy: -281.299 Base-Backbone interact. energy: -1.877 local terms energy: -296.218766 where: bonds (distance) C4'-P energy: -53.917 bonds (distance) P-C4' energy: -56.465 flat angles C4'-P-C4' energy: -55.519 flat angles P-C4'-P energy: -40.826 tors. eta vs tors. theta energy: -89.492 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: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1031.674015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.674015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.074015 (E_RNA) where: Base-Base interactions energy: -626.395 where: short stacking energy: -282.815 Base-Backbone interact. energy: -0.188 local terms energy: -311.491281 where: bonds (distance) C4'-P energy: -51.117 bonds (distance) P-C4' energy: -60.974 flat angles C4'-P-C4' energy: -67.025 flat angles P-C4'-P energy: -46.285 tors. eta vs tors. theta energy: -86.091 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: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1030.662825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.662825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.062825 (E_RNA) where: Base-Base interactions energy: -638.575 where: short stacking energy: -277.472 Base-Backbone interact. energy: -1.268 local terms energy: -297.219549 where: bonds (distance) C4'-P energy: -50.254 bonds (distance) P-C4' energy: -60.731 flat angles C4'-P-C4' energy: -55.496 flat angles P-C4'-P energy: -44.629 tors. eta vs tors. theta energy: -86.109 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: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -969.234508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.234508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.234508 (E_RNA) where: Base-Base interactions energy: -602.125 where: short stacking energy: -256.300 Base-Backbone interact. energy: -1.519 local terms energy: -275.590942 where: bonds (distance) C4'-P energy: -56.174 bonds (distance) P-C4' energy: -49.223 flat angles C4'-P-C4' energy: -60.768 flat angles P-C4'-P energy: -35.636 tors. eta vs tors. theta energy: -73.791 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: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -955.583594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.583594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.583594 (E_RNA) where: Base-Base interactions energy: -577.523 where: short stacking energy: -252.892 Base-Backbone interact. energy: 2.288 local terms energy: -290.348066 where: bonds (distance) C4'-P energy: -55.774 bonds (distance) P-C4' energy: -54.072 flat angles C4'-P-C4' energy: -64.565 flat angles P-C4'-P energy: -39.600 tors. eta vs tors. theta energy: -76.337 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: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -907.512494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.512494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.912494 (E_RNA) where: Base-Base interactions energy: -551.501 where: short stacking energy: -249.684 Base-Backbone interact. energy: 0.818 local terms energy: -263.230024 where: bonds (distance) C4'-P energy: -50.475 bonds (distance) P-C4' energy: -51.207 flat angles C4'-P-C4' energy: -45.796 flat angles P-C4'-P energy: -39.937 tors. eta vs tors. theta energy: -75.815 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: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -725.652884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.652884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.452884 (E_RNA) where: Base-Base interactions energy: -440.285 where: short stacking energy: -193.907 Base-Backbone interact. energy: 0.201 local terms energy: -197.369398 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -49.133 flat angles C4'-P-C4' energy: -41.555 flat angles P-C4'-P energy: -30.768 tors. eta vs tors. theta energy: -37.026 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: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -740.549481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.549481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.949481 (E_RNA) where: Base-Base interactions energy: -411.910 where: short stacking energy: -178.782 Base-Backbone interact. energy: -0.231 local terms energy: -234.809101 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -63.636 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -45.489 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: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -580.110426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.110426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.510426 (E_RNA) where: Base-Base interactions energy: -323.322 where: short stacking energy: -141.359 Base-Backbone interact. energy: 2.129 local terms energy: -174.316959 where: bonds (distance) C4'-P energy: -45.759 bonds (distance) P-C4' energy: -46.015 flat angles C4'-P-C4' energy: -43.665 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -19.590 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: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -576.515773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.515773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.515773 (E_RNA) where: Base-Base interactions energy: -306.341 where: short stacking energy: -127.715 Base-Backbone interact. energy: -0.494 local terms energy: -179.680648 where: bonds (distance) C4'-P energy: -41.953 bonds (distance) P-C4' energy: -46.243 flat angles C4'-P-C4' energy: -47.753 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -17.302 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: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1052.709593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.709593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.109593 (E_RNA) where: Base-Base interactions energy: -663.668 where: short stacking energy: -274.094 Base-Backbone interact. energy: -0.807 local terms energy: -294.634492 where: bonds (distance) C4'-P energy: -49.914 bonds (distance) P-C4' energy: -60.584 flat angles C4'-P-C4' energy: -57.859 flat angles P-C4'-P energy: -40.654 tors. eta vs tors. theta energy: -85.623 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: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1023.844697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.844697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.244697 (E_RNA) where: Base-Base interactions energy: -616.345 where: short stacking energy: -269.511 Base-Backbone interact. energy: -2.046 local terms energy: -311.853928 where: bonds (distance) C4'-P energy: -55.194 bonds (distance) P-C4' energy: -57.198 flat angles C4'-P-C4' energy: -63.541 flat angles P-C4'-P energy: -50.000 tors. eta vs tors. theta energy: -85.920 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: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1035.731167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.731167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.131167 (E_RNA) where: Base-Base interactions energy: -651.876 where: short stacking energy: -263.979 Base-Backbone interact. energy: -1.047 local terms energy: -289.208645 where: bonds (distance) C4'-P energy: -50.580 bonds (distance) P-C4' energy: -58.984 flat angles C4'-P-C4' energy: -59.063 flat angles P-C4'-P energy: -37.754 tors. eta vs tors. theta energy: -82.827 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: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -978.545403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.545403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.745403 (E_RNA) where: Base-Base interactions energy: -620.103 where: short stacking energy: -276.915 Base-Backbone interact. energy: -1.055 local terms energy: -265.587538 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -56.765 flat angles P-C4'-P energy: -45.997 tors. eta vs tors. theta energy: -82.503 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: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -959.154181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.154181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.554181 (E_RNA) where: Base-Base interactions energy: -595.386 where: short stacking energy: -263.247 Base-Backbone interact. energy: -0.821 local terms energy: -269.347401 where: bonds (distance) C4'-P energy: -49.615 bonds (distance) P-C4' energy: -51.374 flat angles C4'-P-C4' energy: -54.421 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -80.195 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: 6, replica: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -844.995876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.995876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.795876 (E_RNA) where: Base-Base interactions energy: -508.836 where: short stacking energy: -213.127 Base-Backbone interact. energy: -0.684 local terms energy: -247.275950 where: bonds (distance) C4'-P energy: -48.219 bonds (distance) P-C4' energy: -50.775 flat angles C4'-P-C4' energy: -53.950 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -59.366 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: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -719.180062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.180062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.780062 (E_RNA) where: Base-Base interactions energy: -421.997 where: short stacking energy: -183.813 Base-Backbone interact. energy: 1.827 local terms energy: -212.610343 where: bonds (distance) C4'-P energy: -51.904 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -42.626 flat angles P-C4'-P energy: -35.142 tors. eta vs tors. theta energy: -43.283 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: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -741.933303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.933303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.933303 (E_RNA) where: Base-Base interactions energy: -432.421 where: short stacking energy: -173.728 Base-Backbone interact. energy: 2.196 local terms energy: -221.708120 where: bonds (distance) C4'-P energy: -48.505 bonds (distance) P-C4' energy: -46.859 flat angles C4'-P-C4' energy: -47.771 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -47.011 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: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -602.505725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.505725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.705725 (E_RNA) where: Base-Base interactions energy: -309.083 where: short stacking energy: -154.817 Base-Backbone interact. energy: 0.200 local terms energy: -201.822483 where: bonds (distance) C4'-P energy: -49.863 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -51.330 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -33.362 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: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -585.691053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.691053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.891053 (E_RNA) where: Base-Base interactions energy: -303.775 where: short stacking energy: -141.166 Base-Backbone interact. energy: 1.063 local terms energy: -191.178668 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -39.789 tors. eta vs tors. theta energy: -28.589 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: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1061.836419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.836419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.236419 (E_RNA) where: Base-Base interactions energy: -667.191 where: short stacking energy: -282.984 Base-Backbone interact. energy: -0.278 local terms energy: -300.767339 where: bonds (distance) C4'-P energy: -57.294 bonds (distance) P-C4' energy: -54.685 flat angles C4'-P-C4' energy: -56.984 flat angles P-C4'-P energy: -44.496 tors. eta vs tors. theta energy: -87.308 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: 2, replica: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1018.521301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.521301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.921301 (E_RNA) where: Base-Base interactions energy: -631.236 where: short stacking energy: -287.680 Base-Backbone interact. energy: -0.812 local terms energy: -292.872886 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -59.194 flat angles C4'-P-C4' energy: -61.895 flat angles P-C4'-P energy: -35.633 tors. eta vs tors. theta energy: -88.618 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: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1034.822331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.822331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.222331 (E_RNA) where: Base-Base interactions energy: -656.097 where: short stacking energy: -286.599 Base-Backbone interact. energy: -1.907 local terms energy: -283.218372 where: bonds (distance) C4'-P energy: -50.478 bonds (distance) P-C4' energy: -44.165 flat angles C4'-P-C4' energy: -65.718 flat angles P-C4'-P energy: -39.267 tors. eta vs tors. theta energy: -83.590 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: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -974.785989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.785989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.985989 (E_RNA) where: Base-Base interactions energy: -622.277 where: short stacking energy: -268.774 Base-Backbone interact. energy: 2.356 local terms energy: -263.064268 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -55.875 flat angles C4'-P-C4' energy: -54.381 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -81.245 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: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -938.355901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.355901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.355901 (E_RNA) where: Base-Base interactions energy: -571.313 where: short stacking energy: -246.207 Base-Backbone interact. energy: -0.639 local terms energy: -276.403947 where: bonds (distance) C4'-P energy: -62.014 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -56.888 flat angles P-C4'-P energy: -42.328 tors. eta vs tors. theta energy: -72.743 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: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -874.068680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.068680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.468680 (E_RNA) where: Base-Base interactions energy: -536.985 where: short stacking energy: -221.176 Base-Backbone interact. energy: -0.202 local terms energy: -243.281967 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -45.696 flat angles C4'-P-C4' energy: -49.834 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -66.764 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: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -745.818542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.818542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.018542 (E_RNA) where: Base-Base interactions energy: -422.166 where: short stacking energy: -185.769 Base-Backbone interact. energy: -0.751 local terms energy: -231.101403 where: bonds (distance) C4'-P energy: -47.006 bonds (distance) P-C4' energy: -50.987 flat angles C4'-P-C4' energy: -55.324 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -51.796 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: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -692.106259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.106259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.506259 (E_RNA) where: Base-Base interactions energy: -391.182 where: short stacking energy: -163.811 Base-Backbone interact. energy: -0.293 local terms energy: -216.031806 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -53.387 flat angles C4'-P-C4' energy: -53.541 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -38.600 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: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -580.168545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.168545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.168545 (E_RNA) where: Base-Base interactions energy: -302.645 where: short stacking energy: -125.624 Base-Backbone interact. energy: -1.581 local terms energy: -185.942919 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -52.699 flat angles C4'-P-C4' energy: -37.100 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -26.893 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: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -562.886855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.886855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.486855 (E_RNA) where: Base-Base interactions energy: -291.542 where: short stacking energy: -134.281 Base-Backbone interact. energy: -0.874 local terms energy: -184.071040 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -43.764 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -26.718 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: 1, replica: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1056.319987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.319987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.719987 (E_RNA) where: Base-Base interactions energy: -669.104 where: short stacking energy: -285.199 Base-Backbone interact. energy: -0.873 local terms energy: -292.743790 where: bonds (distance) C4'-P energy: -52.142 bonds (distance) P-C4' energy: -55.542 flat angles C4'-P-C4' energy: -60.125 flat angles P-C4'-P energy: -40.879 tors. eta vs tors. theta energy: -84.055 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: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1037.542104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.542104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.942104 (E_RNA) where: Base-Base interactions energy: -646.235 where: short stacking energy: -291.705 Base-Backbone interact. energy: -0.367 local terms energy: -297.340228 where: bonds (distance) C4'-P energy: -55.234 bonds (distance) P-C4' energy: -60.641 flat angles C4'-P-C4' energy: -57.938 flat angles P-C4'-P energy: -40.392 tors. eta vs tors. theta energy: -83.135 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: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -991.045068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.045068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.445068 (E_RNA) where: Base-Base interactions energy: -603.734 where: short stacking energy: -267.974 Base-Backbone interact. energy: -1.819 local terms energy: -291.892636 where: bonds (distance) C4'-P energy: -52.416 bonds (distance) P-C4' energy: -54.071 flat angles C4'-P-C4' energy: -60.550 flat angles P-C4'-P energy: -37.229 tors. eta vs tors. theta energy: -87.627 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: 4, replica: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -961.602068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.602068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.002068 (E_RNA) where: Base-Base interactions energy: -610.756 where: short stacking energy: -266.035 Base-Backbone interact. energy: -0.636 local terms energy: -256.609905 where: bonds (distance) C4'-P energy: -50.204 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -56.415 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -70.059 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: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -944.697529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.697529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.697529 (E_RNA) where: Base-Base interactions energy: -603.354 where: short stacking energy: -275.182 Base-Backbone interact. energy: 0.222 local terms energy: -251.564763 where: bonds (distance) C4'-P energy: -39.293 bonds (distance) P-C4' energy: -48.674 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -86.367 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: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -874.707566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.707566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.107566 (E_RNA) where: Base-Base interactions energy: -529.442 where: short stacking energy: -217.602 Base-Backbone interact. energy: -0.739 local terms energy: -250.926789 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -55.386 flat angles C4'-P-C4' energy: -60.948 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -70.045 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: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -788.469591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.469591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.269591 (E_RNA) where: Base-Base interactions energy: -464.281 where: short stacking energy: -206.863 Base-Backbone interact. energy: 1.435 local terms energy: -237.423568 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -50.873 flat angles C4'-P-C4' energy: -52.304 flat angles P-C4'-P energy: -37.199 tors. eta vs tors. theta energy: -54.899 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: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -601.016671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.016671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.016671 (E_RNA) where: Base-Base interactions energy: -337.322 where: short stacking energy: -150.789 Base-Backbone interact. energy: -1.253 local terms energy: -172.441165 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -43.841 flat angles C4'-P-C4' energy: -52.548 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -15.831 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: 291 Temperature: 1.300000 Total energy: -662.611149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.611149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.211149 (E_RNA) where: Base-Base interactions energy: -367.590 where: short stacking energy: -161.724 Base-Backbone interact. energy: 0.144 local terms energy: -208.765696 where: bonds (distance) C4'-P energy: -46.371 bonds (distance) P-C4' energy: -51.638 flat angles C4'-P-C4' energy: -47.143 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -39.228 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: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -561.912306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.912306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.312306 (E_RNA) where: Base-Base interactions energy: -290.225 where: short stacking energy: -123.316 Base-Backbone interact. energy: 6.704 local terms energy: -184.791066 where: bonds (distance) C4'-P energy: -54.557 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -51.582 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -16.310 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: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1056.523509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.523509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.923509 (E_RNA) where: Base-Base interactions energy: -663.042 where: short stacking energy: -293.668 Base-Backbone interact. energy: -2.183 local terms energy: -297.698833 where: bonds (distance) C4'-P energy: -55.813 bonds (distance) P-C4' energy: -51.696 flat angles C4'-P-C4' energy: -56.228 flat angles P-C4'-P energy: -46.843 tors. eta vs tors. theta energy: -87.119 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: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1028.750505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.750505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.950505 (E_RNA) where: Base-Base interactions energy: -653.117 where: short stacking energy: -268.778 Base-Backbone interact. energy: -1.449 local terms energy: -282.385292 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -48.627 flat angles C4'-P-C4' energy: -62.352 flat angles P-C4'-P energy: -44.674 tors. eta vs tors. theta energy: -81.344 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: 3, replica: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -965.896483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.896483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.296483 (E_RNA) where: Base-Base interactions energy: -604.365 where: short stacking energy: -258.727 Base-Backbone interact. energy: 0.043 local terms energy: -267.975055 where: bonds (distance) C4'-P energy: -54.222 bonds (distance) P-C4' energy: -51.462 flat angles C4'-P-C4' energy: -47.093 flat angles P-C4'-P energy: -38.902 tors. eta vs tors. theta energy: -76.297 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: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -968.019444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.019444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.419444 (E_RNA) where: Base-Base interactions energy: -586.733 where: short stacking energy: -259.828 Base-Backbone interact. energy: -1.392 local terms energy: -286.294025 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -55.251 flat angles C4'-P-C4' energy: -61.920 flat angles P-C4'-P energy: -41.861 tors. eta vs tors. theta energy: -81.802 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: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -961.274171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.274171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.274171 (E_RNA) where: Base-Base interactions energy: -585.512 where: short stacking energy: -253.067 Base-Backbone interact. energy: -1.233 local terms energy: -284.529491 where: bonds (distance) C4'-P energy: -56.894 bonds (distance) P-C4' energy: -53.705 flat angles C4'-P-C4' energy: -54.614 flat angles P-C4'-P energy: -36.766 tors. eta vs tors. theta energy: -82.550 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: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -849.871428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.871428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.871428 (E_RNA) where: Base-Base interactions energy: -510.024 where: short stacking energy: -229.270 Base-Backbone interact. energy: 2.014 local terms energy: -251.861916 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -54.072 flat angles C4'-P-C4' energy: -57.881 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -65.299 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: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -786.024201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.024201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.824201 (E_RNA) where: Base-Base interactions energy: -466.492 where: short stacking energy: -207.641 Base-Backbone interact. energy: -1.421 local terms energy: -229.910973 where: bonds (distance) C4'-P energy: -51.654 bonds (distance) P-C4' energy: -49.667 flat angles C4'-P-C4' energy: -53.859 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -46.033 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: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -609.952805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.952805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.152805 (E_RNA) where: Base-Base interactions energy: -327.010 where: short stacking energy: -167.242 Base-Backbone interact. energy: -1.214 local terms energy: -189.929496 where: bonds (distance) C4'-P energy: -49.957 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -38.041 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: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -621.462469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.462469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.262469 (E_RNA) where: Base-Base interactions energy: -340.204 where: short stacking energy: -144.342 Base-Backbone interact. energy: -0.248 local terms energy: -192.810829 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -52.287 flat angles C4'-P-C4' energy: -43.386 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -25.379 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: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -594.787793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.787793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.787793 (E_RNA) where: Base-Base interactions energy: -321.302 where: short stacking energy: -135.088 Base-Backbone interact. energy: -0.255 local terms energy: -183.230817 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -52.334 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -26.789 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: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1061.022453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.022453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.422453 (E_RNA) where: Base-Base interactions energy: -663.333 where: short stacking energy: -284.024 Base-Backbone interact. energy: 0.656 local terms energy: -304.746224 where: bonds (distance) C4'-P energy: -53.498 bonds (distance) P-C4' energy: -58.036 flat angles C4'-P-C4' energy: -63.192 flat angles P-C4'-P energy: -44.185 tors. eta vs tors. theta energy: -85.835 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: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1033.787889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.787889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.587889 (E_RNA) where: Base-Base interactions energy: -643.001 where: short stacking energy: -269.472 Base-Backbone interact. energy: 0.312 local terms energy: -302.899080 where: bonds (distance) C4'-P energy: -52.763 bonds (distance) P-C4' energy: -62.008 flat angles C4'-P-C4' energy: -60.168 flat angles P-C4'-P energy: -42.448 tors. eta vs tors. theta energy: -85.512 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: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -984.199530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.199530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.399530 (E_RNA) where: Base-Base interactions energy: -589.610 where: short stacking energy: -254.702 Base-Backbone interact. energy: -1.610 local terms energy: -301.179794 where: bonds (distance) C4'-P energy: -51.445 bonds (distance) P-C4' energy: -67.251 flat angles C4'-P-C4' energy: -59.346 flat angles P-C4'-P energy: -47.140 tors. eta vs tors. theta energy: -75.998 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: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -971.299125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.299125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.699125 (E_RNA) where: Base-Base interactions energy: -601.710 where: short stacking energy: -262.314 Base-Backbone interact. energy: 2.116 local terms energy: -278.104371 where: bonds (distance) C4'-P energy: -54.853 bonds (distance) P-C4' energy: -49.618 flat angles C4'-P-C4' energy: -55.681 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -83.520 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: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -948.638917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.638917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.038917 (E_RNA) where: Base-Base interactions energy: -591.990 where: short stacking energy: -256.276 Base-Backbone interact. energy: -0.560 local terms energy: -262.489725 where: bonds (distance) C4'-P energy: -49.961 bonds (distance) P-C4' energy: -45.390 flat angles C4'-P-C4' energy: -55.050 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -77.924 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: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -781.418203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.418203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.818203 (E_RNA) where: Base-Base interactions energy: -445.176 where: short stacking energy: -191.026 Base-Backbone interact. energy: -2.512 local terms energy: -240.130435 where: bonds (distance) C4'-P energy: -49.592 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -52.313 flat angles P-C4'-P energy: -40.193 tors. eta vs tors. theta energy: -51.659 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: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -874.196674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.196674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.196674 (E_RNA) where: Base-Base interactions energy: -523.100 where: short stacking energy: -222.136 Base-Backbone interact. energy: -0.911 local terms energy: -260.185230 where: bonds (distance) C4'-P energy: -49.349 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -58.618 flat angles P-C4'-P energy: -45.043 tors. eta vs tors. theta energy: -65.217 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: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -637.174647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.174647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.774647 (E_RNA) where: Base-Base interactions energy: -356.607 where: short stacking energy: -168.009 Base-Backbone interact. energy: 0.651 local terms energy: -194.818574 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -50.098 flat angles C4'-P-C4' energy: -45.662 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -42.364 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: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -648.683638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.683638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.683638 (E_RNA) where: Base-Base interactions energy: -354.032 where: short stacking energy: -151.608 Base-Backbone interact. energy: 0.767 local terms energy: -205.417784 where: bonds (distance) C4'-P energy: -42.222 bonds (distance) P-C4' energy: -55.689 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -33.537 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: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -569.828935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.828935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.828935 (E_RNA) where: Base-Base interactions energy: -288.530 where: short stacking energy: -138.913 Base-Backbone interact. energy: -1.051 local terms energy: -190.247724 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -49.883 flat angles C4'-P-C4' energy: -46.162 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -31.992 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: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1047.316543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.316543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.516543 (E_RNA) where: Base-Base interactions energy: -651.220 where: short stacking energy: -288.168 Base-Backbone interact. energy: 1.261 local terms energy: -305.557345 where: bonds (distance) C4'-P energy: -60.439 bonds (distance) P-C4' energy: -52.664 flat angles C4'-P-C4' energy: -58.860 flat angles P-C4'-P energy: -45.338 tors. eta vs tors. theta energy: -88.257 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: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1049.453810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.453810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.853810 (E_RNA) where: Base-Base interactions energy: -646.401 where: short stacking energy: -291.018 Base-Backbone interact. energy: -0.117 local terms energy: -309.335560 where: bonds (distance) C4'-P energy: -61.882 bonds (distance) P-C4' energy: -53.390 flat angles C4'-P-C4' energy: -58.741 flat angles P-C4'-P energy: -44.171 tors. eta vs tors. theta energy: -91.152 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: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -950.934440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.934440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.134440 (E_RNA) where: Base-Base interactions energy: -591.518 where: short stacking energy: -252.065 Base-Backbone interact. energy: -0.680 local terms energy: -266.936496 where: bonds (distance) C4'-P energy: -41.459 bonds (distance) P-C4' energy: -48.426 flat angles C4'-P-C4' energy: -51.259 flat angles P-C4'-P energy: -45.146 tors. eta vs tors. theta energy: -80.647 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: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -973.083350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.083350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.483350 (E_RNA) where: Base-Base interactions energy: -599.468 where: short stacking energy: -249.535 Base-Backbone interact. energy: 5.164 local terms energy: -285.179797 where: bonds (distance) C4'-P energy: -58.596 bonds (distance) P-C4' energy: -52.471 flat angles C4'-P-C4' energy: -59.042 flat angles P-C4'-P energy: -37.963 tors. eta vs tors. theta energy: -77.108 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: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -966.842848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.842848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.042848 (E_RNA) where: Base-Base interactions energy: -597.619 where: short stacking energy: -254.527 Base-Backbone interact. energy: -0.208 local terms energy: -277.216300 where: bonds (distance) C4'-P energy: -55.653 bonds (distance) P-C4' energy: -56.843 flat angles C4'-P-C4' energy: -56.290 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -78.886 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: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -747.700436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.700436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.900436 (E_RNA) where: Base-Base interactions energy: -432.267 where: short stacking energy: -196.820 Base-Backbone interact. energy: 1.555 local terms energy: -225.188748 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -51.380 flat angles C4'-P-C4' energy: -52.190 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -48.306 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: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -874.042201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.042201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.242201 (E_RNA) where: Base-Base interactions energy: -546.701 where: short stacking energy: -233.325 Base-Backbone interact. energy: -1.908 local terms energy: -233.632430 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -51.815 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -62.716 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: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -654.662355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.662355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.062355 (E_RNA) where: Base-Base interactions energy: -358.830 where: short stacking energy: -173.785 Base-Backbone interact. energy: 5.887 local terms energy: -217.120030 where: bonds (distance) C4'-P energy: -42.939 bonds (distance) P-C4' energy: -46.177 flat angles C4'-P-C4' energy: -55.899 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -42.656 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: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -591.402393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.402393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.802393 (E_RNA) where: Base-Base interactions energy: -302.834 where: short stacking energy: -121.057 Base-Backbone interact. energy: -0.963 local terms energy: -194.005694 where: bonds (distance) C4'-P energy: -49.330 bonds (distance) P-C4' energy: -46.142 flat angles C4'-P-C4' energy: -42.845 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -31.226 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: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -568.936136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.936136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.336136 (E_RNA) where: Base-Base interactions energy: -288.206 where: short stacking energy: -123.023 Base-Backbone interact. energy: -0.631 local terms energy: -186.499172 where: bonds (distance) C4'-P energy: -44.837 bonds (distance) P-C4' energy: -52.777 flat angles C4'-P-C4' energy: -45.087 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -14.446 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: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1062.141914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.141914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.541914 (E_RNA) where: Base-Base interactions energy: -654.120 where: short stacking energy: -286.298 Base-Backbone interact. energy: -0.587 local terms energy: -313.834690 where: bonds (distance) C4'-P energy: -58.483 bonds (distance) P-C4' energy: -62.612 flat angles C4'-P-C4' energy: -60.445 flat angles P-C4'-P energy: -43.230 tors. eta vs tors. theta energy: -89.064 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: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1045.699204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.699204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.499204 (E_RNA) where: Base-Base interactions energy: -666.554 where: short stacking energy: -289.314 Base-Backbone interact. energy: 0.110 local terms energy: -291.055804 where: bonds (distance) C4'-P energy: -44.156 bonds (distance) P-C4' energy: -52.781 flat angles C4'-P-C4' energy: -60.234 flat angles P-C4'-P energy: -44.876 tors. eta vs tors. theta energy: -89.009 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: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -976.814933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.814933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.214933 (E_RNA) where: Base-Base interactions energy: -601.028 where: short stacking energy: -258.737 Base-Backbone interact. energy: -1.393 local terms energy: -280.793962 where: bonds (distance) C4'-P energy: -46.032 bonds (distance) P-C4' energy: -55.688 flat angles C4'-P-C4' energy: -61.651 flat angles P-C4'-P energy: -37.566 tors. eta vs tors. theta energy: -79.856 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: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -974.272355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.272355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.472355 (E_RNA) where: Base-Base interactions energy: -616.605 where: short stacking energy: -267.054 Base-Backbone interact. energy: -1.515 local terms energy: -264.351721 where: bonds (distance) C4'-P energy: -48.581 bonds (distance) P-C4' energy: -45.602 flat angles C4'-P-C4' energy: -56.333 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: -83.103 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: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -963.362285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.362285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.762285 (E_RNA) where: Base-Base interactions energy: -598.962 where: short stacking energy: -258.021 Base-Backbone interact. energy: 1.781 local terms energy: -272.581414 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -45.833 flat angles C4'-P-C4' energy: -59.564 flat angles P-C4'-P energy: -38.524 tors. eta vs tors. theta energy: -81.806 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: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -863.068648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.068648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.468648 (E_RNA) where: Base-Base interactions energy: -522.137 where: short stacking energy: -218.829 Base-Backbone interact. energy: -0.925 local terms energy: -246.406428 where: bonds (distance) C4'-P energy: -50.817 bonds (distance) P-C4' energy: -48.110 flat angles C4'-P-C4' energy: -54.588 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -62.787 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: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -764.697987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.697987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.097987 (E_RNA) where: Base-Base interactions energy: -437.099 where: short stacking energy: -200.844 Base-Backbone interact. energy: -0.273 local terms energy: -233.726376 where: bonds (distance) C4'-P energy: -46.838 bonds (distance) P-C4' energy: -40.853 flat angles C4'-P-C4' energy: -63.437 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -50.807 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: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -648.257867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.257867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.657867 (E_RNA) where: Base-Base interactions energy: -355.766 where: short stacking energy: -137.830 Base-Backbone interact. energy: -0.535 local terms energy: -207.357451 where: bonds (distance) C4'-P energy: -50.159 bonds (distance) P-C4' energy: -44.825 flat angles C4'-P-C4' energy: -56.663 flat angles P-C4'-P energy: -35.141 tors. eta vs tors. theta energy: -20.568 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: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -585.184712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.184712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.184712 (E_RNA) where: Base-Base interactions energy: -304.319 where: short stacking energy: -132.988 Base-Backbone interact. energy: -1.041 local terms energy: -189.824542 where: bonds (distance) C4'-P energy: -45.508 bonds (distance) P-C4' energy: -45.256 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -32.541 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: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -568.614716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.614716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.814716 (E_RNA) where: Base-Base interactions energy: -303.543 where: short stacking energy: -137.081 Base-Backbone interact. energy: -0.229 local terms energy: -173.043153 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -46.198 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -22.821 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: 1, replica: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1044.633116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.633116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.833116 (E_RNA) where: Base-Base interactions energy: -669.509 where: short stacking energy: -293.299 Base-Backbone interact. energy: -1.091 local terms energy: -282.232722 where: bonds (distance) C4'-P energy: -42.197 bonds (distance) P-C4' energy: -55.726 flat angles C4'-P-C4' energy: -56.014 flat angles P-C4'-P energy: -40.616 tors. eta vs tors. theta energy: -87.680 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: 2, replica: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1038.306012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.306012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.506012 (E_RNA) where: Base-Base interactions energy: -647.264 where: short stacking energy: -280.409 Base-Backbone interact. energy: -0.013 local terms energy: -299.228569 where: bonds (distance) C4'-P energy: -52.553 bonds (distance) P-C4' energy: -58.979 flat angles C4'-P-C4' energy: -58.473 flat angles P-C4'-P energy: -41.350 tors. eta vs tors. theta energy: -87.873 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: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1005.744531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.744531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.744531 (E_RNA) where: Base-Base interactions energy: -615.862 where: short stacking energy: -261.888 Base-Backbone interact. energy: -1.045 local terms energy: -298.838066 where: bonds (distance) C4'-P energy: -60.445 bonds (distance) P-C4' energy: -52.614 flat angles C4'-P-C4' energy: -61.179 flat angles P-C4'-P energy: -40.420 tors. eta vs tors. theta energy: -84.180 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: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -952.067937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.067937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.467937 (E_RNA) where: Base-Base interactions energy: -576.827 where: short stacking energy: -264.853 Base-Backbone interact. energy: -1.379 local terms energy: -280.261867 where: bonds (distance) C4'-P energy: -48.745 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -60.180 flat angles P-C4'-P energy: -44.930 tors. eta vs tors. theta energy: -79.430 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: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -950.845409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.845409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.045409 (E_RNA) where: Base-Base interactions energy: -597.189 where: short stacking energy: -267.853 Base-Backbone interact. energy: 0.135 local terms energy: -261.990954 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -53.501 flat angles C4'-P-C4' energy: -54.444 flat angles P-C4'-P energy: -37.090 tors. eta vs tors. theta energy: -79.801 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: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -863.747298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.747298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.147298 (E_RNA) where: Base-Base interactions energy: -517.874 where: short stacking energy: -236.889 Base-Backbone interact. energy: -0.509 local terms energy: -251.764345 where: bonds (distance) C4'-P energy: -42.979 bonds (distance) P-C4' energy: -44.289 flat angles C4'-P-C4' energy: -59.908 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -72.680 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: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -738.265753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.265753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.265753 (E_RNA) where: Base-Base interactions energy: -414.339 where: short stacking energy: -184.326 Base-Backbone interact. energy: -2.139 local terms energy: -231.787261 where: bonds (distance) C4'-P energy: -50.743 bonds (distance) P-C4' energy: -53.793 flat angles C4'-P-C4' energy: -52.377 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -44.437 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: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -702.921099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.921099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.121099 (E_RNA) where: Base-Base interactions energy: -417.408 where: short stacking energy: -170.634 Base-Backbone interact. energy: 12.413 local terms energy: -206.125703 where: bonds (distance) C4'-P energy: -36.608 bonds (distance) P-C4' energy: -47.230 flat angles C4'-P-C4' energy: -51.026 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -44.126 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: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -618.244476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.244476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.444476 (E_RNA) where: Base-Base interactions energy: -330.187 where: short stacking energy: -144.199 Base-Backbone interact. energy: -0.302 local terms energy: -195.955593 where: bonds (distance) C4'-P energy: -52.998 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -42.706 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -29.474 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: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -572.735951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.735951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.135951 (E_RNA) where: Base-Base interactions energy: -320.658 where: short stacking energy: -138.439 Base-Backbone interact. energy: -1.514 local terms energy: -156.964152 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -46.601 flat angles C4'-P-C4' energy: -36.582 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -20.565 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: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1047.867896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.867896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.267896 (E_RNA) where: Base-Base interactions energy: -644.998 where: short stacking energy: -271.682 Base-Backbone interact. energy: -0.018 local terms energy: -309.251841 where: bonds (distance) C4'-P energy: -57.979 bonds (distance) P-C4' energy: -58.132 flat angles C4'-P-C4' energy: -58.340 flat angles P-C4'-P energy: -46.018 tors. eta vs tors. theta energy: -88.783 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: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1032.786821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.786821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.186821 (E_RNA) where: Base-Base interactions energy: -634.785 where: short stacking energy: -280.953 Base-Backbone interact. energy: 0.048 local terms energy: -304.450331 where: bonds (distance) C4'-P energy: -60.142 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -63.486 flat angles P-C4'-P energy: -47.579 tors. eta vs tors. theta energy: -82.622 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: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1009.896828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.896828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.296828 (E_RNA) where: Base-Base interactions energy: -629.858 where: short stacking energy: -274.247 Base-Backbone interact. energy: -0.125 local terms energy: -286.314057 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -55.140 flat angles C4'-P-C4' energy: -60.076 flat angles P-C4'-P energy: -40.834 tors. eta vs tors. theta energy: -85.575 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: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -984.296110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.296110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.496110 (E_RNA) where: Base-Base interactions energy: -615.928 where: short stacking energy: -270.157 Base-Backbone interact. energy: 0.050 local terms energy: -276.617709 where: bonds (distance) C4'-P energy: -47.911 bonds (distance) P-C4' energy: -50.515 flat angles C4'-P-C4' energy: -59.723 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -85.288 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: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -928.785516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.785516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.985516 (E_RNA) where: Base-Base interactions energy: -592.046 where: short stacking energy: -250.492 Base-Backbone interact. energy: -1.160 local terms energy: -243.779652 where: bonds (distance) C4'-P energy: -45.467 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -73.095 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: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -773.250337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.250337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.450337 (E_RNA) where: Base-Base interactions energy: -450.612 where: short stacking energy: -203.524 Base-Backbone interact. energy: -0.148 local terms energy: -230.691155 where: bonds (distance) C4'-P energy: -50.772 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -55.721 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -50.266 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: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -840.481417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.481417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.681417 (E_RNA) where: Base-Base interactions energy: -507.760 where: short stacking energy: -232.735 Base-Backbone interact. energy: 0.309 local terms energy: -241.230899 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -52.742 flat angles P-C4'-P energy: -41.951 tors. eta vs tors. theta energy: -62.315 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: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -714.810606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.810606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.210606 (E_RNA) where: Base-Base interactions energy: -418.735 where: short stacking energy: -184.792 Base-Backbone interact. energy: 3.195 local terms energy: -214.670079 where: bonds (distance) C4'-P energy: -49.557 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -44.285 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -46.732 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: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -648.709609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.709609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.709609 (E_RNA) where: Base-Base interactions energy: -364.844 where: short stacking energy: -150.817 Base-Backbone interact. energy: -0.639 local terms energy: -193.226383 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -48.495 flat angles C4'-P-C4' energy: -43.694 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -32.773 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: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -558.144098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.144098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.544098 (E_RNA) where: Base-Base interactions energy: -276.222 where: short stacking energy: -125.102 Base-Backbone interact. energy: 0.680 local terms energy: -198.001920 where: bonds (distance) C4'-P energy: -49.479 bonds (distance) P-C4' energy: -49.747 flat angles C4'-P-C4' energy: -48.115 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -19.326 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: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1051.976841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.976841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.376841 (E_RNA) where: Base-Base interactions energy: -657.230 where: short stacking energy: -281.717 Base-Backbone interact. energy: -1.507 local terms energy: -299.640536 where: bonds (distance) C4'-P energy: -55.334 bonds (distance) P-C4' energy: -58.314 flat angles C4'-P-C4' energy: -52.698 flat angles P-C4'-P energy: -42.532 tors. eta vs tors. theta energy: -90.763 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: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1048.072147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.072147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.272147 (E_RNA) where: Base-Base interactions energy: -665.496 where: short stacking energy: -295.233 Base-Backbone interact. energy: -0.578 local terms energy: -290.198339 where: bonds (distance) C4'-P energy: -55.098 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -62.341 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -89.399 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: 3, replica: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -980.906576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.906576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.106576 (E_RNA) where: Base-Base interactions energy: -604.667 where: short stacking energy: -254.205 Base-Backbone interact. energy: -0.684 local terms energy: -283.755175 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -59.505 flat angles C4'-P-C4' energy: -52.332 flat angles P-C4'-P energy: -43.139 tors. eta vs tors. theta energy: -81.112 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: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1000.227736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.227736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.227736 (E_RNA) where: Base-Base interactions energy: -633.872 where: short stacking energy: -258.485 Base-Backbone interact. energy: -0.318 local terms energy: -276.037906 where: bonds (distance) C4'-P energy: -55.748 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -58.059 flat angles P-C4'-P energy: -40.226 tors. eta vs tors. theta energy: -81.412 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: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -937.601729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.601729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.001729 (E_RNA) where: Base-Base interactions energy: -568.192 where: short stacking energy: -239.092 Base-Backbone interact. energy: -1.596 local terms energy: -274.213584 where: bonds (distance) C4'-P energy: -44.608 bonds (distance) P-C4' energy: -52.337 flat angles C4'-P-C4' energy: -64.933 flat angles P-C4'-P energy: -36.562 tors. eta vs tors. theta energy: -75.775 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: 6, replica: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -804.204343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.204343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.204343 (E_RNA) where: Base-Base interactions energy: -465.732 where: short stacking energy: -194.883 Base-Backbone interact. energy: -0.550 local terms energy: -247.923017 where: bonds (distance) C4'-P energy: -50.999 bonds (distance) P-C4' energy: -58.938 flat angles C4'-P-C4' energy: -50.877 flat angles P-C4'-P energy: -39.065 tors. eta vs tors. theta energy: -48.044 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: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -804.607394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.607394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.807394 (E_RNA) where: Base-Base interactions energy: -500.396 where: short stacking energy: -202.292 Base-Backbone interact. energy: -1.278 local terms energy: -220.133872 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -49.512 flat angles C4'-P-C4' energy: -49.073 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -49.090 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: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -675.652859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.652859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.052859 (E_RNA) where: Base-Base interactions energy: -394.899 where: short stacking energy: -161.754 Base-Backbone interact. energy: 3.171 local terms energy: -199.325218 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -55.047 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -34.087 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: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -584.628982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.628982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.828982 (E_RNA) where: Base-Base interactions energy: -309.752 where: short stacking energy: -136.879 Base-Backbone interact. energy: -0.760 local terms energy: -182.317641 where: bonds (distance) C4'-P energy: -47.542 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -42.887 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -15.800 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: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -560.914673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.914673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.114673 (E_RNA) where: Base-Base interactions energy: -302.014 where: short stacking energy: -126.779 Base-Backbone interact. energy: -2.280 local terms energy: -164.820841 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -35.852 flat angles C4'-P-C4' energy: -43.705 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -16.764 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: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1042.105463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.105463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.305463 (E_RNA) where: Base-Base interactions energy: -641.737 where: short stacking energy: -269.664 Base-Backbone interact. energy: -1.343 local terms energy: -307.225053 where: bonds (distance) C4'-P energy: -57.591 bonds (distance) P-C4' energy: -59.690 flat angles C4'-P-C4' energy: -61.471 flat angles P-C4'-P energy: -45.006 tors. eta vs tors. theta energy: -83.466 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: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1040.547801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.547801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.747801 (E_RNA) where: Base-Base interactions energy: -655.793 where: short stacking energy: -286.406 Base-Backbone interact. energy: -1.986 local terms energy: -290.968564 where: bonds (distance) C4'-P energy: -47.551 bonds (distance) P-C4' energy: -53.420 flat angles C4'-P-C4' energy: -63.310 flat angles P-C4'-P energy: -37.279 tors. eta vs tors. theta energy: -89.409 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: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -982.393745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.393745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.593745 (E_RNA) where: Base-Base interactions energy: -596.675 where: short stacking energy: -273.810 Base-Backbone interact. energy: -0.254 local terms energy: -293.664582 where: bonds (distance) C4'-P energy: -56.334 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -58.651 flat angles P-C4'-P energy: -46.714 tors. eta vs tors. theta energy: -83.474 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: 4, replica: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -946.445231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.445231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.845231 (E_RNA) where: Base-Base interactions energy: -590.406 where: short stacking energy: -254.860 Base-Backbone interact. energy: -1.879 local terms energy: -260.560339 where: bonds (distance) C4'-P energy: -47.861 bonds (distance) P-C4' energy: -51.794 flat angles C4'-P-C4' energy: -50.647 flat angles P-C4'-P energy: -37.038 tors. eta vs tors. theta energy: -73.221 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: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -967.089428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.089428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.289428 (E_RNA) where: Base-Base interactions energy: -608.168 where: short stacking energy: -250.084 Base-Backbone interact. energy: -0.202 local terms energy: -266.918917 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -59.781 flat angles P-C4'-P energy: -42.851 tors. eta vs tors. theta energy: -75.531 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: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -779.831312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.831312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.031312 (E_RNA) where: Base-Base interactions energy: -456.697 where: short stacking energy: -181.746 Base-Backbone interact. energy: -0.401 local terms energy: -230.932789 where: bonds (distance) C4'-P energy: -54.198 bonds (distance) P-C4' energy: -56.553 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -45.188 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: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -791.362329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.362329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.762329 (E_RNA) where: Base-Base interactions energy: -483.459 where: short stacking energy: -212.007 Base-Backbone interact. energy: -0.732 local terms energy: -213.570587 where: bonds (distance) C4'-P energy: -35.094 bonds (distance) P-C4' energy: -39.847 flat angles C4'-P-C4' energy: -47.246 flat angles P-C4'-P energy: -39.576 tors. eta vs tors. theta energy: -51.808 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: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -691.219348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.219348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.419348 (E_RNA) where: Base-Base interactions energy: -396.934 where: short stacking energy: -181.550 Base-Backbone interact. energy: -0.129 local terms energy: -202.355764 where: bonds (distance) C4'-P energy: -47.779 bonds (distance) P-C4' energy: -50.173 flat angles C4'-P-C4' energy: -49.240 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -30.451 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: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -585.703705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.703705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.703705 (E_RNA) where: Base-Base interactions energy: -315.157 where: short stacking energy: -137.252 Base-Backbone interact. energy: 0.229 local terms energy: -180.775838 where: bonds (distance) C4'-P energy: -59.300 bonds (distance) P-C4' energy: -48.473 flat angles C4'-P-C4' energy: -45.140 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -13.998 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: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -579.894697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.894697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.094697 (E_RNA) where: Base-Base interactions energy: -310.815 where: short stacking energy: -138.482 Base-Backbone interact. energy: 1.187 local terms energy: -178.467554 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -57.873 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -22.663 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: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1070.716237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.716237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.116237 (E_RNA) where: Base-Base interactions energy: -677.645 where: short stacking energy: -283.835 Base-Backbone interact. energy: -0.148 local terms energy: -299.323451 where: bonds (distance) C4'-P energy: -52.329 bonds (distance) P-C4' energy: -56.983 flat angles C4'-P-C4' energy: -57.652 flat angles P-C4'-P energy: -50.092 tors. eta vs tors. theta energy: -82.269 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: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1029.832748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.832748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.232748 (E_RNA) where: Base-Base interactions energy: -633.755 where: short stacking energy: -268.444 Base-Backbone interact. energy: -0.779 local terms energy: -301.698583 where: bonds (distance) C4'-P energy: -56.221 bonds (distance) P-C4' energy: -61.134 flat angles C4'-P-C4' energy: -62.394 flat angles P-C4'-P energy: -39.871 tors. eta vs tors. theta energy: -82.079 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: 3, replica: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -981.544972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.544972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.744972 (E_RNA) where: Base-Base interactions energy: -609.248 where: short stacking energy: -253.100 Base-Backbone interact. energy: -0.528 local terms energy: -279.968477 where: bonds (distance) C4'-P energy: -49.294 bonds (distance) P-C4' energy: -57.619 flat angles C4'-P-C4' energy: -56.443 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -80.260 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: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -975.666749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.666749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.066749 (E_RNA) where: Base-Base interactions energy: -610.743 where: short stacking energy: -266.239 Base-Backbone interact. energy: 0.963 local terms energy: -272.287295 where: bonds (distance) C4'-P energy: -51.618 bonds (distance) P-C4' energy: -38.100 flat angles C4'-P-C4' energy: -61.507 flat angles P-C4'-P energy: -44.359 tors. eta vs tors. theta energy: -76.704 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: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -987.779070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.779070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.579070 (E_RNA) where: Base-Base interactions energy: -605.172 where: short stacking energy: -266.922 Base-Backbone interact. energy: -0.685 local terms energy: -293.721540 where: bonds (distance) C4'-P energy: -53.093 bonds (distance) P-C4' energy: -56.305 flat angles C4'-P-C4' energy: -56.693 flat angles P-C4'-P energy: -41.954 tors. eta vs tors. theta energy: -85.676 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: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -807.520240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.520240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.920240 (E_RNA) where: Base-Base interactions energy: -474.481 where: short stacking energy: -201.115 Base-Backbone interact. energy: -0.397 local terms energy: -239.042752 where: bonds (distance) C4'-P energy: -46.959 bonds (distance) P-C4' energy: -53.982 flat angles C4'-P-C4' energy: -52.889 flat angles P-C4'-P energy: -33.472 tors. eta vs tors. theta energy: -51.741 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: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -815.578836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.578836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.978836 (E_RNA) where: Base-Base interactions energy: -497.352 where: short stacking energy: -214.012 Base-Backbone interact. energy: -0.823 local terms energy: -223.804061 where: bonds (distance) C4'-P energy: -46.299 bonds (distance) P-C4' energy: -45.728 flat angles C4'-P-C4' energy: -47.202 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -61.254 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: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -708.330346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.330346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.530346 (E_RNA) where: Base-Base interactions energy: -422.940 where: short stacking energy: -166.194 Base-Backbone interact. energy: 0.433 local terms energy: -194.024044 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -45.983 flat angles C4'-P-C4' energy: -44.180 flat angles P-C4'-P energy: -35.161 tors. eta vs tors. theta energy: -33.224 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: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -612.158949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.158949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.358949 (E_RNA) where: Base-Base interactions energy: -315.526 where: short stacking energy: -137.095 Base-Backbone interact. energy: -0.401 local terms energy: -204.431836 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -50.729 flat angles P-C4'-P energy: -32.244 tors. eta vs tors. theta energy: -38.484 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: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -572.661895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.661895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.061895 (E_RNA) where: Base-Base interactions energy: -291.315 where: short stacking energy: -130.235 Base-Backbone interact. energy: 0.509 local terms energy: -188.256508 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -55.338 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -22.678 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: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1060.077933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.077933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.477933 (E_RNA) where: Base-Base interactions energy: -676.208 where: short stacking energy: -280.188 Base-Backbone interact. energy: -1.364 local terms energy: -288.905462 where: bonds (distance) C4'-P energy: -55.342 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -61.718 flat angles P-C4'-P energy: -46.482 tors. eta vs tors. theta energy: -80.052 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: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1038.266936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.266936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.666936 (E_RNA) where: Base-Base interactions energy: -645.900 where: short stacking energy: -276.808 Base-Backbone interact. energy: -1.624 local terms energy: -297.143812 where: bonds (distance) C4'-P energy: -54.640 bonds (distance) P-C4' energy: -54.205 flat angles C4'-P-C4' energy: -59.788 flat angles P-C4'-P energy: -44.906 tors. eta vs tors. theta energy: -83.605 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: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -992.965652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.965652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.965652 (E_RNA) where: Base-Base interactions energy: -608.412 where: short stacking energy: -256.283 Base-Backbone interact. energy: -3.595 local terms energy: -290.958815 where: bonds (distance) C4'-P energy: -57.158 bonds (distance) P-C4' energy: -49.370 flat angles C4'-P-C4' energy: -56.925 flat angles P-C4'-P energy: -48.578 tors. eta vs tors. theta energy: -78.927 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: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1011.465207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.465207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.665207 (E_RNA) where: Base-Base interactions energy: -625.393 where: short stacking energy: -270.213 Base-Backbone interact. energy: -0.709 local terms energy: -293.563202 where: bonds (distance) C4'-P energy: -53.682 bonds (distance) P-C4' energy: -50.045 flat angles C4'-P-C4' energy: -58.975 flat angles P-C4'-P energy: -44.632 tors. eta vs tors. theta energy: -86.229 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: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -966.578815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.578815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.778815 (E_RNA) where: Base-Base interactions energy: -599.193 where: short stacking energy: -241.915 Base-Backbone interact. energy: -0.587 local terms energy: -274.999163 where: bonds (distance) C4'-P energy: -49.961 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -51.351 flat angles P-C4'-P energy: -42.754 tors. eta vs tors. theta energy: -83.566 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: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -871.881977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.881977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.681977 (E_RNA) where: Base-Base interactions energy: -525.180 where: short stacking energy: -236.417 Base-Backbone interact. energy: -0.666 local terms energy: -257.835553 where: bonds (distance) C4'-P energy: -55.376 bonds (distance) P-C4' energy: -47.064 flat angles C4'-P-C4' energy: -57.528 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -69.947 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: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -814.892534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.892534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.092534 (E_RNA) where: Base-Base interactions energy: -484.776 where: short stacking energy: -211.699 Base-Backbone interact. energy: -0.454 local terms energy: -237.862704 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -50.705 flat angles C4'-P-C4' energy: -54.769 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -52.741 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: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -722.862650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.862650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.662650 (E_RNA) where: Base-Base interactions energy: -425.464 where: short stacking energy: -176.414 Base-Backbone interact. energy: -0.501 local terms energy: -208.698098 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -48.116 flat angles C4'-P-C4' energy: -44.591 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -37.300 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: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -614.896967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.896967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.896967 (E_RNA) where: Base-Base interactions energy: -329.856 where: short stacking energy: -154.064 Base-Backbone interact. energy: -0.435 local terms energy: -194.605403 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -35.608 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: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -574.565758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.565758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.965758 (E_RNA) where: Base-Base interactions energy: -298.032 where: short stacking energy: -128.547 Base-Backbone interact. energy: -0.033 local terms energy: -182.900951 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -48.158 flat angles C4'-P-C4' energy: -47.649 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -22.665 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: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1053.178503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.178503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.578503 (E_RNA) where: Base-Base interactions energy: -658.357 where: short stacking energy: -280.576 Base-Backbone interact. energy: -0.641 local terms energy: -300.580591 where: bonds (distance) C4'-P energy: -58.927 bonds (distance) P-C4' energy: -53.181 flat angles C4'-P-C4' energy: -55.191 flat angles P-C4'-P energy: -51.788 tors. eta vs tors. theta energy: -81.493 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: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1032.503630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.503630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.703630 (E_RNA) where: Base-Base interactions energy: -640.104 where: short stacking energy: -284.418 Base-Backbone interact. energy: -0.788 local terms energy: -299.811628 where: bonds (distance) C4'-P energy: -61.981 bonds (distance) P-C4' energy: -55.097 flat angles C4'-P-C4' energy: -58.693 flat angles P-C4'-P energy: -38.689 tors. eta vs tors. theta energy: -85.351 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: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1032.402507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.402507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.802507 (E_RNA) where: Base-Base interactions energy: -647.548 where: short stacking energy: -281.200 Base-Backbone interact. energy: -0.077 local terms energy: -291.177320 where: bonds (distance) C4'-P energy: -51.458 bonds (distance) P-C4' energy: -53.843 flat angles C4'-P-C4' energy: -59.926 flat angles P-C4'-P energy: -41.867 tors. eta vs tors. theta energy: -84.084 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: 4, replica: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -969.783727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.783727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.983727 (E_RNA) where: Base-Base interactions energy: -599.516 where: short stacking energy: -261.779 Base-Backbone interact. energy: -1.374 local terms energy: -277.093664 where: bonds (distance) C4'-P energy: -44.662 bonds (distance) P-C4' energy: -52.481 flat angles C4'-P-C4' energy: -61.275 flat angles P-C4'-P energy: -41.712 tors. eta vs tors. theta energy: -76.963 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: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -958.230492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.230492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.630492 (E_RNA) where: Base-Base interactions energy: -582.738 where: short stacking energy: -257.808 Base-Backbone interact. energy: -2.206 local terms energy: -279.686568 where: bonds (distance) C4'-P energy: -43.693 bonds (distance) P-C4' energy: -53.335 flat angles C4'-P-C4' energy: -59.441 flat angles P-C4'-P energy: -42.063 tors. eta vs tors. theta energy: -81.155 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: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -903.697596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.697596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.097596 (E_RNA) where: Base-Base interactions energy: -549.674 where: short stacking energy: -219.178 Base-Backbone interact. energy: 0.214 local terms energy: -260.637300 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -53.444 flat angles P-C4'-P energy: -35.908 tors. eta vs tors. theta energy: -78.312 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: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -795.819304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.819304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.019304 (E_RNA) where: Base-Base interactions energy: -461.095 where: short stacking energy: -198.270 Base-Backbone interact. energy: 0.307 local terms energy: -243.231925 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -56.273 flat angles P-C4'-P energy: -38.574 tors. eta vs tors. theta energy: -54.340 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: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -729.932391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.932391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.132391 (E_RNA) where: Base-Base interactions energy: -434.927 where: short stacking energy: -182.550 Base-Backbone interact. energy: -0.237 local terms energy: -202.968535 where: bonds (distance) C4'-P energy: -36.082 bonds (distance) P-C4' energy: -50.350 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -41.447 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: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -587.395247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.395247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.995247 (E_RNA) where: Base-Base interactions energy: -307.235 where: short stacking energy: -137.669 Base-Backbone interact. energy: 0.473 local terms energy: -194.232810 where: bonds (distance) C4'-P energy: -40.373 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -51.963 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -31.072 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: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -602.320934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.320934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.720934 (E_RNA) where: Base-Base interactions energy: -338.721 where: short stacking energy: -136.642 Base-Backbone interact. energy: -0.822 local terms energy: -169.177361 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -45.057 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -26.628 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: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1054.352600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.352600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.752600 (E_RNA) where: Base-Base interactions energy: -647.540 where: short stacking energy: -282.025 Base-Backbone interact. energy: -0.779 local terms energy: -312.433277 where: bonds (distance) C4'-P energy: -57.677 bonds (distance) P-C4' energy: -55.892 flat angles C4'-P-C4' energy: -60.457 flat angles P-C4'-P energy: -45.605 tors. eta vs tors. theta energy: -92.802 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: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1038.295958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.295958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.695958 (E_RNA) where: Base-Base interactions energy: -653.135 where: short stacking energy: -280.603 Base-Backbone interact. energy: 0.832 local terms energy: -292.392245 where: bonds (distance) C4'-P energy: -54.934 bonds (distance) P-C4' energy: -54.298 flat angles C4'-P-C4' energy: -55.613 flat angles P-C4'-P energy: -38.815 tors. eta vs tors. theta energy: -88.733 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: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1007.191842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.191842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.591842 (E_RNA) where: Base-Base interactions energy: -631.759 where: short stacking energy: -261.387 Base-Backbone interact. energy: 0.809 local terms energy: -282.641876 where: bonds (distance) C4'-P energy: -53.499 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -62.325 flat angles P-C4'-P energy: -48.184 tors. eta vs tors. theta energy: -75.525 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: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1013.520315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.520315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.520315 (E_RNA) where: Base-Base interactions energy: -634.449 where: short stacking energy: -267.511 Base-Backbone interact. energy: -0.906 local terms energy: -288.164779 where: bonds (distance) C4'-P energy: -52.678 bonds (distance) P-C4' energy: -58.758 flat angles C4'-P-C4' energy: -59.739 flat angles P-C4'-P energy: -35.161 tors. eta vs tors. theta energy: -81.829 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: 5, replica: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -957.940646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.940646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.940646 (E_RNA) where: Base-Base interactions energy: -592.447 where: short stacking energy: -251.189 Base-Backbone interact. energy: -1.631 local terms energy: -273.862143 where: bonds (distance) C4'-P energy: -55.993 bonds (distance) P-C4' energy: -51.607 flat angles C4'-P-C4' energy: -49.323 flat angles P-C4'-P energy: -40.673 tors. eta vs tors. theta energy: -76.266 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: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -853.636072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.636072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.036072 (E_RNA) where: Base-Base interactions energy: -510.600 where: short stacking energy: -214.111 Base-Backbone interact. energy: 0.462 local terms energy: -249.898025 where: bonds (distance) C4'-P energy: -43.779 bonds (distance) P-C4' energy: -58.098 flat angles C4'-P-C4' energy: -50.363 flat angles P-C4'-P energy: -36.493 tors. eta vs tors. theta energy: -61.165 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: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -858.251414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.251414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.651414 (E_RNA) where: Base-Base interactions energy: -535.022 where: short stacking energy: -224.984 Base-Backbone interact. energy: -1.469 local terms energy: -228.160242 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -54.777 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -68.146 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: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -714.192408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.192408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.792408 (E_RNA) where: Base-Base interactions energy: -404.967 where: short stacking energy: -180.635 Base-Backbone interact. energy: 0.335 local terms energy: -223.159990 where: bonds (distance) C4'-P energy: -53.229 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -37.038 tors. eta vs tors. theta energy: -51.447 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: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -612.346806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.346806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.746806 (E_RNA) where: Base-Base interactions energy: -342.407 where: short stacking energy: -171.207 Base-Backbone interact. energy: -0.573 local terms energy: -175.766543 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -37.870 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -32.464 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: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -625.510325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.510325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.910325 (E_RNA) where: Base-Base interactions energy: -336.640 where: short stacking energy: -151.280 Base-Backbone interact. energy: -0.413 local terms energy: -194.857590 where: bonds (distance) C4'-P energy: -45.017 bonds (distance) P-C4' energy: -58.299 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -32.611 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: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1050.333035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.333035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.733035 (E_RNA) where: Base-Base interactions energy: -645.069 where: short stacking energy: -287.378 Base-Backbone interact. energy: -0.621 local terms energy: -311.042341 where: bonds (distance) C4'-P energy: -48.931 bonds (distance) P-C4' energy: -62.235 flat angles C4'-P-C4' energy: -62.508 flat angles P-C4'-P energy: -49.190 tors. eta vs tors. theta energy: -88.178 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: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1032.270076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.270076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.470076 (E_RNA) where: Base-Base interactions energy: -660.713 where: short stacking energy: -286.242 Base-Backbone interact. energy: -1.757 local terms energy: -277.999343 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -46.999 flat angles C4'-P-C4' energy: -58.987 flat angles P-C4'-P energy: -38.194 tors. eta vs tors. theta energy: -84.171 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: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1015.787930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.787930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.987930 (E_RNA) where: Base-Base interactions energy: -639.016 where: short stacking energy: -280.420 Base-Backbone interact. energy: -0.674 local terms energy: -284.297545 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -52.868 flat angles C4'-P-C4' energy: -59.661 flat angles P-C4'-P energy: -42.679 tors. eta vs tors. theta energy: -86.848 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: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -992.530773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.530773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.730773 (E_RNA) where: Base-Base interactions energy: -605.215 where: short stacking energy: -258.322 Base-Backbone interact. energy: -1.334 local terms energy: -294.182172 where: bonds (distance) C4'-P energy: -54.462 bonds (distance) P-C4' energy: -55.597 flat angles C4'-P-C4' energy: -59.639 flat angles P-C4'-P energy: -38.976 tors. eta vs tors. theta energy: -85.508 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: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -941.952131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.952131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.152131 (E_RNA) where: Base-Base interactions energy: -588.689 where: short stacking energy: -267.160 Base-Backbone interact. energy: -0.404 local terms energy: -261.059686 where: bonds (distance) C4'-P energy: -47.166 bonds (distance) P-C4' energy: -49.845 flat angles C4'-P-C4' energy: -56.858 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -79.147 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: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -864.175247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.175247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.175247 (E_RNA) where: Base-Base interactions energy: -529.760 where: short stacking energy: -222.237 Base-Backbone interact. energy: -1.063 local terms energy: -243.352443 where: bonds (distance) C4'-P energy: -52.193 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -52.270 flat angles P-C4'-P energy: -35.177 tors. eta vs tors. theta energy: -58.272 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: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -853.658349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.658349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.658349 (E_RNA) where: Base-Base interactions energy: -531.696 where: short stacking energy: -231.121 Base-Backbone interact. energy: -1.361 local terms energy: -230.601505 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -54.733 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -61.892 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: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -729.052125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.052125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.252125 (E_RNA) where: Base-Base interactions energy: -415.129 where: short stacking energy: -189.975 Base-Backbone interact. energy: 0.608 local terms energy: -222.730574 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -57.597 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -35.354 tors. eta vs tors. theta energy: -51.817 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: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -626.948134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.948134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.148134 (E_RNA) where: Base-Base interactions energy: -343.379 where: short stacking energy: -143.612 Base-Backbone interact. energy: 0.282 local terms energy: -192.051409 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -55.295 flat angles C4'-P-C4' energy: -39.016 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -26.304 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: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -593.643199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.643199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.643199 (E_RNA) where: Base-Base interactions energy: -293.114 where: short stacking energy: -128.203 Base-Backbone interact. energy: -1.149 local terms energy: -209.380020 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -41.468 flat angles C4'-P-C4' energy: -58.917 flat angles P-C4'-P energy: -36.412 tors. eta vs tors. theta energy: -32.896 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: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1034.078591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.078591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.478591 (E_RNA) where: Base-Base interactions energy: -645.233 where: short stacking energy: -288.135 Base-Backbone interact. energy: -1.351 local terms energy: -293.895383 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -53.443 flat angles C4'-P-C4' energy: -66.233 flat angles P-C4'-P energy: -38.001 tors. eta vs tors. theta energy: -88.787 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: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1040.877554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.877554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.077554 (E_RNA) where: Base-Base interactions energy: -652.022 where: short stacking energy: -286.029 Base-Backbone interact. energy: -0.995 local terms energy: -296.060403 where: bonds (distance) C4'-P energy: -53.317 bonds (distance) P-C4' energy: -54.788 flat angles C4'-P-C4' energy: -59.117 flat angles P-C4'-P energy: -42.623 tors. eta vs tors. theta energy: -86.215 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: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1008.864966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.864966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.264966 (E_RNA) where: Base-Base interactions energy: -622.716 where: short stacking energy: -267.316 Base-Backbone interact. energy: -0.271 local terms energy: -292.277676 where: bonds (distance) C4'-P energy: -48.962 bonds (distance) P-C4' energy: -55.338 flat angles C4'-P-C4' energy: -63.135 flat angles P-C4'-P energy: -44.542 tors. eta vs tors. theta energy: -80.301 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: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -985.218083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.218083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.418083 (E_RNA) where: Base-Base interactions energy: -616.058 where: short stacking energy: -277.014 Base-Backbone interact. energy: -0.927 local terms energy: -276.433103 where: bonds (distance) C4'-P energy: -44.132 bonds (distance) P-C4' energy: -55.885 flat angles C4'-P-C4' energy: -56.776 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -88.287 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: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -917.238591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.238591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.438591 (E_RNA) where: Base-Base interactions energy: -565.148 where: short stacking energy: -242.344 Base-Backbone interact. energy: 0.816 local terms energy: -261.106502 where: bonds (distance) C4'-P energy: -49.201 bonds (distance) P-C4' energy: -52.158 flat angles C4'-P-C4' energy: -56.392 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -72.634 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: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -843.009610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.009610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.009610 (E_RNA) where: Base-Base interactions energy: -502.494 where: short stacking energy: -211.746 Base-Backbone interact. energy: -2.266 local terms energy: -248.249642 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -57.359 flat angles C4'-P-C4' energy: -54.486 flat angles P-C4'-P energy: -36.676 tors. eta vs tors. theta energy: -64.281 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: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -778.827460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.827460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.027460 (E_RNA) where: Base-Base interactions energy: -465.724 where: short stacking energy: -193.511 Base-Backbone interact. energy: 0.470 local terms energy: -221.773700 where: bonds (distance) C4'-P energy: -42.846 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -47.113 flat angles P-C4'-P energy: -34.646 tors. eta vs tors. theta energy: -53.943 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: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -681.400338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.400338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.200338 (E_RNA) where: Base-Base interactions energy: -404.170 where: short stacking energy: -177.725 Base-Backbone interact. energy: 5.768 local terms energy: -194.798611 where: bonds (distance) C4'-P energy: -37.338 bonds (distance) P-C4' energy: -55.203 flat angles C4'-P-C4' energy: -45.668 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -37.489 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: 305 Temperature: 1.300000 Total energy: -583.415405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.415405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.015405 (E_RNA) where: Base-Base interactions energy: -312.233 where: short stacking energy: -133.735 Base-Backbone interact. energy: -0.976 local terms energy: -183.805926 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -45.203 flat angles C4'-P-C4' energy: -47.021 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -23.333 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: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -602.395675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.395675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.395675 (E_RNA) where: Base-Base interactions energy: -311.671 where: short stacking energy: -145.410 Base-Backbone interact. energy: -0.268 local terms energy: -200.456678 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -54.064 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -38.958 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: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1041.089086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.089086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.289086 (E_RNA) where: Base-Base interactions energy: -645.121 where: short stacking energy: -284.126 Base-Backbone interact. energy: -1.355 local terms energy: -302.813340 where: bonds (distance) C4'-P energy: -52.945 bonds (distance) P-C4' energy: -50.664 flat angles C4'-P-C4' energy: -62.867 flat angles P-C4'-P energy: -46.162 tors. eta vs tors. theta energy: -90.175 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: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1019.444366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.444366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.844366 (E_RNA) where: Base-Base interactions energy: -642.470 where: short stacking energy: -265.584 Base-Backbone interact. energy: -0.458 local terms energy: -282.917111 where: bonds (distance) C4'-P energy: -55.112 bonds (distance) P-C4' energy: -52.419 flat angles C4'-P-C4' energy: -54.372 flat angles P-C4'-P energy: -40.393 tors. eta vs tors. theta energy: -80.620 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: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -998.176091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.176091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.576091 (E_RNA) where: Base-Base interactions energy: -631.916 where: short stacking energy: -263.724 Base-Backbone interact. energy: 0.297 local terms energy: -272.956745 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -53.864 flat angles C4'-P-C4' energy: -55.951 flat angles P-C4'-P energy: -37.328 tors. eta vs tors. theta energy: -79.592 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: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -971.923381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.923381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.123381 (E_RNA) where: Base-Base interactions energy: -597.260 where: short stacking energy: -241.627 Base-Backbone interact. energy: -0.484 local terms energy: -282.378653 where: bonds (distance) C4'-P energy: -54.232 bonds (distance) P-C4' energy: -49.294 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -44.570 tors. eta vs tors. theta energy: -77.012 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: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -952.936060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.936060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.336060 (E_RNA) where: Base-Base interactions energy: -593.491 where: short stacking energy: -253.091 Base-Backbone interact. energy: -0.990 local terms energy: -264.854866 where: bonds (distance) C4'-P energy: -49.151 bonds (distance) P-C4' energy: -48.196 flat angles C4'-P-C4' energy: -53.074 flat angles P-C4'-P energy: -34.510 tors. eta vs tors. theta energy: -79.923 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: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -842.181815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.181815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.581815 (E_RNA) where: Base-Base interactions energy: -516.404 where: short stacking energy: -224.192 Base-Backbone interact. energy: -0.570 local terms energy: -231.607891 where: bonds (distance) C4'-P energy: -47.232 bonds (distance) P-C4' energy: -51.605 flat angles C4'-P-C4' energy: -53.519 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -51.613 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: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -816.637427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.637427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.637427 (E_RNA) where: Base-Base interactions energy: -500.825 where: short stacking energy: -229.071 Base-Backbone interact. energy: 1.397 local terms energy: -227.209319 where: bonds (distance) C4'-P energy: -33.871 bonds (distance) P-C4' energy: -55.888 flat angles C4'-P-C4' energy: -46.527 flat angles P-C4'-P energy: -36.753 tors. eta vs tors. theta energy: -54.169 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: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -738.863545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.863545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.263545 (E_RNA) where: Base-Base interactions energy: -442.699 where: short stacking energy: -180.758 Base-Backbone interact. energy: 7.632 local terms energy: -219.196655 where: bonds (distance) C4'-P energy: -45.982 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -30.970 tors. eta vs tors. theta energy: -52.702 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: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -581.849658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.849658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.249658 (E_RNA) where: Base-Base interactions energy: -301.502 where: short stacking energy: -136.911 Base-Backbone interact. energy: 0.919 local terms energy: -187.666167 where: bonds (distance) C4'-P energy: -41.233 bonds (distance) P-C4' energy: -43.941 flat angles C4'-P-C4' energy: -57.754 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -20.601 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: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -564.914783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.914783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.714783 (E_RNA) where: Base-Base interactions energy: -279.184 where: short stacking energy: -133.920 Base-Backbone interact. energy: 1.552 local terms energy: -199.082670 where: bonds (distance) C4'-P energy: -49.248 bonds (distance) P-C4' energy: -54.029 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -27.194 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: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1044.564716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.564716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.964716 (E_RNA) where: Base-Base interactions energy: -640.141 where: short stacking energy: -281.068 Base-Backbone interact. energy: -0.792 local terms energy: -310.031335 where: bonds (distance) C4'-P energy: -56.885 bonds (distance) P-C4' energy: -60.757 flat angles C4'-P-C4' energy: -63.776 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -91.904 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: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1022.706081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.706081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.906081 (E_RNA) where: Base-Base interactions energy: -639.055 where: short stacking energy: -262.926 Base-Backbone interact. energy: -0.117 local terms energy: -291.734846 where: bonds (distance) C4'-P energy: -56.015 bonds (distance) P-C4' energy: -55.887 flat angles C4'-P-C4' energy: -56.894 flat angles P-C4'-P energy: -44.419 tors. eta vs tors. theta energy: -78.520 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: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1005.675362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.675362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.875362 (E_RNA) where: Base-Base interactions energy: -619.203 where: short stacking energy: -269.151 Base-Backbone interact. energy: -0.205 local terms energy: -294.467668 where: bonds (distance) C4'-P energy: -53.705 bonds (distance) P-C4' energy: -57.230 flat angles C4'-P-C4' energy: -58.278 flat angles P-C4'-P energy: -45.338 tors. eta vs tors. theta energy: -79.916 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: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -985.463850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.463850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.663850 (E_RNA) where: Base-Base interactions energy: -618.158 where: short stacking energy: -276.907 Base-Backbone interact. energy: -1.108 local terms energy: -274.397938 where: bonds (distance) C4'-P energy: -50.190 bonds (distance) P-C4' energy: -48.366 flat angles C4'-P-C4' energy: -57.296 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -89.553 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: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -934.315051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.315051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.515051 (E_RNA) where: Base-Base interactions energy: -569.806 where: short stacking energy: -237.330 Base-Backbone interact. energy: -1.474 local terms energy: -271.234297 where: bonds (distance) C4'-P energy: -54.331 bonds (distance) P-C4' energy: -52.538 flat angles C4'-P-C4' energy: -50.297 flat angles P-C4'-P energy: -38.125 tors. eta vs tors. theta energy: -75.944 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: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -846.762387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.762387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.762387 (E_RNA) where: Base-Base interactions energy: -510.582 where: short stacking energy: -218.220 Base-Backbone interact. energy: -0.877 local terms energy: -245.303083 where: bonds (distance) C4'-P energy: -46.741 bonds (distance) P-C4' energy: -53.628 flat angles C4'-P-C4' energy: -49.822 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -63.732 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: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -829.128066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.128066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.528066 (E_RNA) where: Base-Base interactions energy: -502.166 where: short stacking energy: -195.457 Base-Backbone interact. energy: -0.477 local terms energy: -232.884555 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -52.777 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -56.857 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: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -687.771961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.771961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.971961 (E_RNA) where: Base-Base interactions energy: -392.129 where: short stacking energy: -161.054 Base-Backbone interact. energy: 1.697 local terms energy: -205.539511 where: bonds (distance) C4'-P energy: -46.884 bonds (distance) P-C4' energy: -50.512 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -34.712 tors. eta vs tors. theta energy: -26.980 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: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -584.938862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.938862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.138862 (E_RNA) where: Base-Base interactions energy: -312.931 where: short stacking energy: -148.725 Base-Backbone interact. energy: 0.078 local terms energy: -180.285982 where: bonds (distance) C4'-P energy: -45.780 bonds (distance) P-C4' energy: -49.215 flat angles C4'-P-C4' energy: -48.609 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -26.551 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: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -584.757811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.757811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.957811 (E_RNA) where: Base-Base interactions energy: -321.269 where: short stacking energy: -150.223 Base-Backbone interact. energy: -0.312 local terms energy: -180.376101 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -38.764 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -33.190 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: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1045.402338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.402338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.802338 (E_RNA) where: Base-Base interactions energy: -646.848 where: short stacking energy: -283.856 Base-Backbone interact. energy: 0.807 local terms energy: -305.762088 where: bonds (distance) C4'-P energy: -52.968 bonds (distance) P-C4' energy: -53.015 flat angles C4'-P-C4' energy: -65.311 flat angles P-C4'-P energy: -48.157 tors. eta vs tors. theta energy: -86.311 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: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1046.855166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.855166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.855166 (E_RNA) where: Base-Base interactions energy: -638.277 where: short stacking energy: -285.575 Base-Backbone interact. energy: -1.310 local terms energy: -317.268393 where: bonds (distance) C4'-P energy: -57.429 bonds (distance) P-C4' energy: -58.651 flat angles C4'-P-C4' energy: -66.330 flat angles P-C4'-P energy: -42.299 tors. eta vs tors. theta energy: -92.560 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: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1009.906531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.906531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.306531 (E_RNA) where: Base-Base interactions energy: -626.438 where: short stacking energy: -263.603 Base-Backbone interact. energy: -0.728 local terms energy: -289.141060 where: bonds (distance) C4'-P energy: -54.782 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -61.463 flat angles P-C4'-P energy: -44.566 tors. eta vs tors. theta energy: -87.231 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: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -978.307169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.307169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.307169 (E_RNA) where: Base-Base interactions energy: -593.308 where: short stacking energy: -261.479 Base-Backbone interact. energy: -1.315 local terms energy: -293.683917 where: bonds (distance) C4'-P energy: -55.602 bonds (distance) P-C4' energy: -50.436 flat angles C4'-P-C4' energy: -57.966 flat angles P-C4'-P energy: -43.582 tors. eta vs tors. theta energy: -86.097 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: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -896.757320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.757320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.157320 (E_RNA) where: Base-Base interactions energy: -534.608 where: short stacking energy: -225.642 Base-Backbone interact. energy: -0.859 local terms energy: -267.690460 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -52.555 flat angles C4'-P-C4' energy: -56.186 flat angles P-C4'-P energy: -37.436 tors. eta vs tors. theta energy: -75.995 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: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -882.947058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.947058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.547058 (E_RNA) where: Base-Base interactions energy: -537.735 where: short stacking energy: -240.629 Base-Backbone interact. energy: -0.061 local terms energy: -258.751166 where: bonds (distance) C4'-P energy: -53.923 bonds (distance) P-C4' energy: -52.577 flat angles C4'-P-C4' energy: -50.423 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -70.066 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: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -840.057387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.057387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.057387 (E_RNA) where: Base-Base interactions energy: -506.951 where: short stacking energy: -215.213 Base-Backbone interact. energy: 0.428 local terms energy: -243.534413 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -56.376 flat angles C4'-P-C4' energy: -46.736 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -64.845 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: 8, replica: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -701.905369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.905369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.105369 (E_RNA) where: Base-Base interactions energy: -403.730 where: short stacking energy: -143.859 Base-Backbone interact. energy: -0.883 local terms energy: -205.492467 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -51.377 flat angles C4'-P-C4' energy: -43.861 flat angles P-C4'-P energy: -33.763 tors. eta vs tors. theta energy: -39.736 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: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -565.480724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.480724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.680724 (E_RNA) where: Base-Base interactions energy: -292.211 where: short stacking energy: -128.131 Base-Backbone interact. energy: -1.774 local terms energy: -179.696344 where: bonds (distance) C4'-P energy: -55.466 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -14.440 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: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -576.700740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.700740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.900740 (E_RNA) where: Base-Base interactions energy: -296.415 where: short stacking energy: -129.256 Base-Backbone interact. energy: -1.285 local terms energy: -187.201377 where: bonds (distance) C4'-P energy: -44.736 bonds (distance) P-C4' energy: -45.187 flat angles C4'-P-C4' energy: -54.344 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -19.006 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: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1039.644996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.644996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.044996 (E_RNA) where: Base-Base interactions energy: -646.379 where: short stacking energy: -295.568 Base-Backbone interact. energy: -0.141 local terms energy: -299.524383 where: bonds (distance) C4'-P energy: -60.642 bonds (distance) P-C4' energy: -56.290 flat angles C4'-P-C4' energy: -61.058 flat angles P-C4'-P energy: -35.489 tors. eta vs tors. theta energy: -86.045 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: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1030.495151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.495151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.895151 (E_RNA) where: Base-Base interactions energy: -638.723 where: short stacking energy: -274.649 Base-Backbone interact. energy: -0.514 local terms energy: -297.658526 where: bonds (distance) C4'-P energy: -59.650 bonds (distance) P-C4' energy: -51.608 flat angles C4'-P-C4' energy: -60.112 flat angles P-C4'-P energy: -45.413 tors. eta vs tors. theta energy: -80.876 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: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1008.817665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.817665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.217665 (E_RNA) where: Base-Base interactions energy: -626.952 where: short stacking energy: -272.970 Base-Backbone interact. energy: -1.475 local terms energy: -286.790728 where: bonds (distance) C4'-P energy: -56.064 bonds (distance) P-C4' energy: -38.805 flat angles C4'-P-C4' energy: -61.970 flat angles P-C4'-P energy: -39.383 tors. eta vs tors. theta energy: -90.569 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: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -994.621447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.621447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.021447 (E_RNA) where: Base-Base interactions energy: -614.555 where: short stacking energy: -277.495 Base-Backbone interact. energy: -0.319 local terms energy: -286.146928 where: bonds (distance) C4'-P energy: -50.448 bonds (distance) P-C4' energy: -51.676 flat angles C4'-P-C4' energy: -56.848 flat angles P-C4'-P energy: -42.900 tors. eta vs tors. theta energy: -84.274 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: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -876.611111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.611111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.011111 (E_RNA) where: Base-Base interactions energy: -522.845 where: short stacking energy: -208.967 Base-Backbone interact. energy: 3.454 local terms energy: -263.619956 where: bonds (distance) C4'-P energy: -55.818 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -56.169 flat angles P-C4'-P energy: -35.773 tors. eta vs tors. theta energy: -67.978 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: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -876.510546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.510546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.710546 (E_RNA) where: Base-Base interactions energy: -527.210 where: short stacking energy: -233.923 Base-Backbone interact. energy: -0.879 local terms energy: -256.620979 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -51.307 flat angles C4'-P-C4' energy: -48.542 flat angles P-C4'-P energy: -41.675 tors. eta vs tors. theta energy: -75.611 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: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -819.332742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.332742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.732742 (E_RNA) where: Base-Base interactions energy: -498.289 where: short stacking energy: -179.415 Base-Backbone interact. energy: -0.738 local terms energy: -226.706042 where: bonds (distance) C4'-P energy: -47.903 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -56.093 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -44.014 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: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -741.883704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.883704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.083704 (E_RNA) where: Base-Base interactions energy: -470.512 where: short stacking energy: -189.624 Base-Backbone interact. energy: 3.559 local terms energy: -183.131508 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -41.754 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -33.305 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: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -595.358254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.358254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.558254 (E_RNA) where: Base-Base interactions energy: -308.011 where: short stacking energy: -163.959 Base-Backbone interact. energy: -1.172 local terms energy: -203.375630 where: bonds (distance) C4'-P energy: -49.327 bonds (distance) P-C4' energy: -46.072 flat angles C4'-P-C4' energy: -47.125 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -35.009 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: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -567.406076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.406076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.606076 (E_RNA) where: Base-Base interactions energy: -294.375 where: short stacking energy: -129.036 Base-Backbone interact. energy: -0.730 local terms energy: -180.500395 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -25.964 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: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1044.249248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.249248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.649248 (E_RNA) where: Base-Base interactions energy: -661.257 where: short stacking energy: -284.507 Base-Backbone interact. energy: 1.572 local terms energy: -290.964208 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -56.332 flat angles C4'-P-C4' energy: -59.700 flat angles P-C4'-P energy: -42.608 tors. eta vs tors. theta energy: -86.567 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: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1012.680374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.680374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.880374 (E_RNA) where: Base-Base interactions energy: -634.819 where: short stacking energy: -279.060 Base-Backbone interact. energy: -1.593 local terms energy: -284.468819 where: bonds (distance) C4'-P energy: -55.036 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -59.734 flat angles P-C4'-P energy: -40.390 tors. eta vs tors. theta energy: -82.964 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: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1014.129111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.129111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.329111 (E_RNA) where: Base-Base interactions energy: -631.564 where: short stacking energy: -276.274 Base-Backbone interact. energy: -1.063 local terms energy: -289.702101 where: bonds (distance) C4'-P energy: -48.325 bonds (distance) P-C4' energy: -54.075 flat angles C4'-P-C4' energy: -61.020 flat angles P-C4'-P energy: -36.947 tors. eta vs tors. theta energy: -89.335 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: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -995.429443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.429443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.829443 (E_RNA) where: Base-Base interactions energy: -617.241 where: short stacking energy: -268.486 Base-Backbone interact. energy: -1.203 local terms energy: -283.385622 where: bonds (distance) C4'-P energy: -46.476 bonds (distance) P-C4' energy: -50.028 flat angles C4'-P-C4' energy: -58.974 flat angles P-C4'-P energy: -39.839 tors. eta vs tors. theta energy: -88.069 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: 5, replica: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -910.414545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.414545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.614545 (E_RNA) where: Base-Base interactions energy: -548.652 where: short stacking energy: -239.624 Base-Backbone interact. energy: -1.726 local terms energy: -268.236003 where: bonds (distance) C4'-P energy: -45.050 bonds (distance) P-C4' energy: -62.011 flat angles C4'-P-C4' energy: -64.639 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -72.163 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: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -910.161218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.161218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.561218 (E_RNA) where: Base-Base interactions energy: -560.880 where: short stacking energy: -236.439 Base-Backbone interact. energy: -0.765 local terms energy: -254.916367 where: bonds (distance) C4'-P energy: -49.960 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -50.813 flat angles P-C4'-P energy: -39.566 tors. eta vs tors. theta energy: -70.314 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: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -817.129029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.129029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.329029 (E_RNA) where: Base-Base interactions energy: -487.470 where: short stacking energy: -192.662 Base-Backbone interact. energy: -0.960 local terms energy: -236.898465 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -53.381 flat angles C4'-P-C4' energy: -53.266 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -50.230 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: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -751.012013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.012013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.812013 (E_RNA) where: Base-Base interactions energy: -458.939 where: short stacking energy: -189.899 Base-Backbone interact. energy: -1.736 local terms energy: -202.136800 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -42.293 flat angles C4'-P-C4' energy: -49.402 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -45.659 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: 310 Temperature: 1.300000 Total energy: -544.865879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.865879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.865879 (E_RNA) where: Base-Base interactions energy: -285.414 where: short stacking energy: -126.127 Base-Backbone interact. energy: 0.126 local terms energy: -178.577993 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -60.024 flat angles C4'-P-C4' energy: -36.177 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -25.438 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: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -555.315135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.315135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.515135 (E_RNA) where: Base-Base interactions energy: -283.410 where: short stacking energy: -125.752 Base-Backbone interact. energy: -2.010 local terms energy: -178.094866 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -42.504 flat angles C4'-P-C4' energy: -45.235 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -24.476 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: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1039.357449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.357449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.557449 (E_RNA) where: Base-Base interactions energy: -650.688 where: short stacking energy: -299.036 Base-Backbone interact. energy: -2.000 local terms energy: -294.869324 where: bonds (distance) C4'-P energy: -52.561 bonds (distance) P-C4' energy: -58.966 flat angles C4'-P-C4' energy: -61.060 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -90.800 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: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1029.419188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.419188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.619188 (E_RNA) where: Base-Base interactions energy: -647.920 where: short stacking energy: -283.165 Base-Backbone interact. energy: -0.114 local terms energy: -289.585522 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -58.488 flat angles C4'-P-C4' energy: -55.005 flat angles P-C4'-P energy: -46.352 tors. eta vs tors. theta energy: -84.401 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: 3, replica: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1007.389507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.389507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.789507 (E_RNA) where: Base-Base interactions energy: -623.714 where: short stacking energy: -266.974 Base-Backbone interact. energy: -1.395 local terms energy: -288.680596 where: bonds (distance) C4'-P energy: -49.527 bonds (distance) P-C4' energy: -53.870 flat angles C4'-P-C4' energy: -64.115 flat angles P-C4'-P energy: -39.141 tors. eta vs tors. theta energy: -82.026 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: 4, replica: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -926.869110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.869110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.069110 (E_RNA) where: Base-Base interactions energy: -557.673 where: short stacking energy: -253.809 Base-Backbone interact. energy: -0.905 local terms energy: -276.490583 where: bonds (distance) C4'-P energy: -49.038 bonds (distance) P-C4' energy: -47.991 flat angles C4'-P-C4' energy: -59.239 flat angles P-C4'-P energy: -41.836 tors. eta vs tors. theta energy: -78.386 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: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -975.810463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.810463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.010463 (E_RNA) where: Base-Base interactions energy: -602.196 where: short stacking energy: -251.509 Base-Backbone interact. energy: -0.217 local terms energy: -281.597329 where: bonds (distance) C4'-P energy: -50.917 bonds (distance) P-C4' energy: -50.836 flat angles C4'-P-C4' energy: -56.701 flat angles P-C4'-P energy: -39.140 tors. eta vs tors. theta energy: -84.004 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: 6, replica: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -861.362122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.362122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.362122 (E_RNA) where: Base-Base interactions energy: -520.684 where: short stacking energy: -225.641 Base-Backbone interact. energy: -0.932 local terms energy: -249.746716 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -50.496 flat angles C4'-P-C4' energy: -60.057 flat angles P-C4'-P energy: -31.321 tors. eta vs tors. theta energy: -64.765 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: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -815.202893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.202893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.202893 (E_RNA) where: Base-Base interactions energy: -500.084 where: short stacking energy: -193.876 Base-Backbone interact. energy: -0.857 local terms energy: -224.261915 where: bonds (distance) C4'-P energy: -44.020 bonds (distance) P-C4' energy: -53.720 flat angles C4'-P-C4' energy: -48.852 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -50.848 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: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -709.348505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.348505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.548505 (E_RNA) where: Base-Base interactions energy: -414.840 where: short stacking energy: -172.972 Base-Backbone interact. energy: -1.598 local terms energy: -201.110296 where: bonds (distance) C4'-P energy: -47.835 bonds (distance) P-C4' energy: -54.546 flat angles C4'-P-C4' energy: -45.211 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -25.672 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: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -574.370601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.370601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.970601 (E_RNA) where: Base-Base interactions energy: -291.541 where: short stacking energy: -141.438 Base-Backbone interact. energy: -0.851 local terms energy: -195.578204 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -47.079 flat angles C4'-P-C4' energy: -46.848 flat angles P-C4'-P energy: -35.771 tors. eta vs tors. theta energy: -20.790 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: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -549.171467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.171467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.571467 (E_RNA) where: Base-Base interactions energy: -292.690 where: short stacking energy: -133.630 Base-Backbone interact. energy: 0.501 local terms energy: -163.381679 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -19.553 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: 312 Temperature: 0.900000 Total energy: -1050.424945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.424945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.424945 (E_RNA) where: Base-Base interactions energy: -666.093 where: short stacking energy: -276.674 Base-Backbone interact. energy: -1.362 local terms energy: -292.970249 where: bonds (distance) C4'-P energy: -52.941 bonds (distance) P-C4' energy: -55.279 flat angles C4'-P-C4' energy: -58.822 flat angles P-C4'-P energy: -35.502 tors. eta vs tors. theta energy: -90.425 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: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1026.123684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.123684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.123684 (E_RNA) where: Base-Base interactions energy: -643.529 where: short stacking energy: -291.818 Base-Backbone interact. energy: -0.732 local terms energy: -291.862641 where: bonds (distance) C4'-P energy: -54.124 bonds (distance) P-C4' energy: -56.118 flat angles C4'-P-C4' energy: -56.191 flat angles P-C4'-P energy: -40.588 tors. eta vs tors. theta energy: -84.841 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: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1013.417402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.417402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.817402 (E_RNA) where: Base-Base interactions energy: -622.036 where: short stacking energy: -268.796 Base-Backbone interact. energy: -1.205 local terms energy: -296.576996 where: bonds (distance) C4'-P energy: -57.646 bonds (distance) P-C4' energy: -57.483 flat angles C4'-P-C4' energy: -55.084 flat angles P-C4'-P energy: -43.203 tors. eta vs tors. theta energy: -83.161 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: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -924.134466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.134466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.534466 (E_RNA) where: Base-Base interactions energy: -562.347 where: short stacking energy: -245.217 Base-Backbone interact. energy: 0.775 local terms energy: -268.962115 where: bonds (distance) C4'-P energy: -48.599 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -59.806 flat angles P-C4'-P energy: -43.333 tors. eta vs tors. theta energy: -72.711 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: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -905.908657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.908657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.108657 (E_RNA) where: Base-Base interactions energy: -555.680 where: short stacking energy: -236.134 Base-Backbone interact. energy: -0.835 local terms energy: -257.594168 where: bonds (distance) C4'-P energy: -55.799 bonds (distance) P-C4' energy: -54.372 flat angles C4'-P-C4' energy: -50.500 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -63.635 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: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -956.316908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.316908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.916908 (E_RNA) where: Base-Base interactions energy: -599.387 where: short stacking energy: -265.853 Base-Backbone interact. energy: -1.096 local terms energy: -269.434111 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -51.558 flat angles C4'-P-C4' energy: -57.188 flat angles P-C4'-P energy: -39.955 tors. eta vs tors. theta energy: -85.186 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: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -865.565930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.565930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.965930 (E_RNA) where: Base-Base interactions energy: -548.749 where: short stacking energy: -233.015 Base-Backbone interact. energy: -1.280 local terms energy: -221.937204 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -49.408 flat angles P-C4'-P energy: -39.725 tors. eta vs tors. theta energy: -54.704 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: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -751.768498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.768498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.968498 (E_RNA) where: Base-Base interactions energy: -450.738 where: short stacking energy: -195.081 Base-Backbone interact. energy: -0.515 local terms energy: -208.716304 where: bonds (distance) C4'-P energy: -48.283 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -51.856 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -37.353 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: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -602.048244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.048244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.048244 (E_RNA) where: Base-Base interactions energy: -327.143 where: short stacking energy: -154.480 Base-Backbone interact. energy: -0.560 local terms energy: -184.345647 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -51.148 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -30.536 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: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -565.782217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.782217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.982217 (E_RNA) where: Base-Base interactions energy: -298.690 where: short stacking energy: -127.851 Base-Backbone interact. energy: 0.119 local terms energy: -175.411590 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -42.889 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -22.572 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: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1038.080524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.080524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.080524 (E_RNA) where: Base-Base interactions energy: -655.152 where: short stacking energy: -275.183 Base-Backbone interact. energy: -0.714 local terms energy: -292.214120 where: bonds (distance) C4'-P energy: -52.709 bonds (distance) P-C4' energy: -61.577 flat angles C4'-P-C4' energy: -62.183 flat angles P-C4'-P energy: -38.726 tors. eta vs tors. theta energy: -77.020 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: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1023.294426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.294426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.694426 (E_RNA) where: Base-Base interactions energy: -643.508 where: short stacking energy: -279.126 Base-Backbone interact. energy: -0.358 local terms energy: -285.828360 where: bonds (distance) C4'-P energy: -57.433 bonds (distance) P-C4' energy: -48.234 flat angles C4'-P-C4' energy: -59.902 flat angles P-C4'-P energy: -41.566 tors. eta vs tors. theta energy: -78.693 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: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1013.362560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.362560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.562560 (E_RNA) where: Base-Base interactions energy: -639.185 where: short stacking energy: -281.625 Base-Backbone interact. energy: -0.997 local terms energy: -281.380161 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -47.934 flat angles C4'-P-C4' energy: -61.818 flat angles P-C4'-P energy: -36.158 tors. eta vs tors. theta energy: -89.672 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: 4, replica: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -924.511856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.511856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.911856 (E_RNA) where: Base-Base interactions energy: -568.638 where: short stacking energy: -259.409 Base-Backbone interact. energy: -0.041 local terms energy: -262.233016 where: bonds (distance) C4'-P energy: -43.012 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -61.635 flat angles P-C4'-P energy: -39.851 tors. eta vs tors. theta energy: -72.330 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: 5, replica: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -894.704693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.704693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.704693 (E_RNA) where: Base-Base interactions energy: -538.775 where: short stacking energy: -243.477 Base-Backbone interact. energy: -0.495 local terms energy: -265.434740 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -64.580 flat angles P-C4'-P energy: -37.757 tors. eta vs tors. theta energy: -69.229 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: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -943.948145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.948145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.148145 (E_RNA) where: Base-Base interactions energy: -589.280 where: short stacking energy: -243.553 Base-Backbone interact. energy: -1.296 local terms energy: -261.571706 where: bonds (distance) C4'-P energy: -48.333 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -58.124 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -81.797 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: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -815.062345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.062345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.262345 (E_RNA) where: Base-Base interactions energy: -477.446 where: short stacking energy: -185.390 Base-Backbone interact. energy: -0.611 local terms energy: -245.205723 where: bonds (distance) C4'-P energy: -55.169 bonds (distance) P-C4' energy: -48.387 flat angles C4'-P-C4' energy: -55.925 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: -49.517 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: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -750.088632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.088632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.488632 (E_RNA) where: Base-Base interactions energy: -455.380 where: short stacking energy: -185.914 Base-Backbone interact. energy: 0.284 local terms energy: -210.392258 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -44.059 flat angles C4'-P-C4' energy: -46.625 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -43.514 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: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -576.036740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.036740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.236740 (E_RNA) where: Base-Base interactions energy: -284.153 where: short stacking energy: -120.573 Base-Backbone interact. energy: 1.402 local terms energy: -201.485927 where: bonds (distance) C4'-P energy: -54.717 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -50.393 flat angles P-C4'-P energy: -36.524 tors. eta vs tors. theta energy: -26.566 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: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -555.007985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.007985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.207985 (E_RNA) where: Base-Base interactions energy: -298.638 where: short stacking energy: -118.974 Base-Backbone interact. energy: -0.667 local terms energy: -163.902720 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -11.744 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: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1037.777996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.777996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.177996 (E_RNA) where: Base-Base interactions energy: -656.256 where: short stacking energy: -280.136 Base-Backbone interact. energy: -0.586 local terms energy: -287.336477 where: bonds (distance) C4'-P energy: -54.537 bonds (distance) P-C4' energy: -57.890 flat angles C4'-P-C4' energy: -52.039 flat angles P-C4'-P energy: -42.309 tors. eta vs tors. theta energy: -80.561 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: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1027.580108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.580108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.780108 (E_RNA) where: Base-Base interactions energy: -644.451 where: short stacking energy: -264.079 Base-Backbone interact. energy: -0.586 local terms energy: -290.743127 where: bonds (distance) C4'-P energy: -61.732 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -62.750 flat angles P-C4'-P energy: -38.926 tors. eta vs tors. theta energy: -79.650 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: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1011.460302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.460302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.460302 (E_RNA) where: Base-Base interactions energy: -624.547 where: short stacking energy: -284.449 Base-Backbone interact. energy: 2.034 local terms energy: -298.947141 where: bonds (distance) C4'-P energy: -57.447 bonds (distance) P-C4' energy: -51.931 flat angles C4'-P-C4' energy: -61.226 flat angles P-C4'-P energy: -46.127 tors. eta vs tors. theta energy: -82.216 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: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -917.476802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.476802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.876802 (E_RNA) where: Base-Base interactions energy: -564.621 where: short stacking energy: -247.085 Base-Backbone interact. energy: -0.537 local terms energy: -258.718509 where: bonds (distance) C4'-P energy: -52.770 bonds (distance) P-C4' energy: -50.955 flat angles C4'-P-C4' energy: -57.097 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -64.581 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: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -957.462021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.462021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.462021 (E_RNA) where: Base-Base interactions energy: -579.653 where: short stacking energy: -259.081 Base-Backbone interact. energy: -0.879 local terms energy: -286.930430 where: bonds (distance) C4'-P energy: -56.902 bonds (distance) P-C4' energy: -55.898 flat angles C4'-P-C4' energy: -58.467 flat angles P-C4'-P energy: -37.073 tors. eta vs tors. theta energy: -78.590 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: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -846.615973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.615973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.015973 (E_RNA) where: Base-Base interactions energy: -503.477 where: short stacking energy: -199.701 Base-Backbone interact. energy: 0.342 local terms energy: -249.880168 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -57.813 flat angles C4'-P-C4' energy: -57.676 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -54.661 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: 7, replica: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -825.948947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.948947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.148947 (E_RNA) where: Base-Base interactions energy: -500.646 where: short stacking energy: -206.085 Base-Backbone interact. energy: -1.304 local terms energy: -232.198962 where: bonds (distance) C4'-P energy: -50.532 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -50.718 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -57.272 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: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -762.449788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.449788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.249788 (E_RNA) where: Base-Base interactions energy: -454.257 where: short stacking energy: -203.432 Base-Backbone interact. energy: -1.556 local terms energy: -218.437033 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -35.322 flat angles C4'-P-C4' energy: -50.899 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: -50.564 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: 314 Temperature: 1.300000 Total energy: -592.905612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.905612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.305612 (E_RNA) where: Base-Base interactions energy: -312.520 where: short stacking energy: -141.821 Base-Backbone interact. energy: 3.276 local terms energy: -190.061687 where: bonds (distance) C4'-P energy: -52.867 bonds (distance) P-C4' energy: -46.635 flat angles C4'-P-C4' energy: -51.275 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -27.285 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: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -578.896995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.896995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.896995 (E_RNA) where: Base-Base interactions energy: -329.105 where: short stacking energy: -139.356 Base-Backbone interact. energy: -0.892 local terms energy: -158.900204 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -20.638 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: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1037.903187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.903187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.303187 (E_RNA) where: Base-Base interactions energy: -655.407 where: short stacking energy: -276.358 Base-Backbone interact. energy: -1.210 local terms energy: -287.686353 where: bonds (distance) C4'-P energy: -50.011 bonds (distance) P-C4' energy: -48.670 flat angles C4'-P-C4' energy: -58.898 flat angles P-C4'-P energy: -45.133 tors. eta vs tors. theta energy: -84.974 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: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1023.796492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.796492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.196492 (E_RNA) where: Base-Base interactions energy: -633.516 where: short stacking energy: -281.870 Base-Backbone interact. energy: -0.198 local terms energy: -296.482265 where: bonds (distance) C4'-P energy: -49.908 bonds (distance) P-C4' energy: -59.913 flat angles C4'-P-C4' energy: -64.450 flat angles P-C4'-P energy: -42.560 tors. eta vs tors. theta energy: -79.651 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: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -998.361519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.361519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.761519 (E_RNA) where: Base-Base interactions energy: -632.618 where: short stacking energy: -277.539 Base-Backbone interact. energy: 0.838 local terms energy: -272.981265 where: bonds (distance) C4'-P energy: -48.701 bonds (distance) P-C4' energy: -51.733 flat angles C4'-P-C4' energy: -56.346 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -78.998 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: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -924.890936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.890936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.290936 (E_RNA) where: Base-Base interactions energy: -562.349 where: short stacking energy: -266.802 Base-Backbone interact. energy: -1.802 local terms energy: -267.139940 where: bonds (distance) C4'-P energy: -50.715 bonds (distance) P-C4' energy: -48.302 flat angles C4'-P-C4' energy: -61.379 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -74.134 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: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -924.669181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.669181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.069181 (E_RNA) where: Base-Base interactions energy: -573.670 where: short stacking energy: -237.899 Base-Backbone interact. energy: -0.655 local terms energy: -256.743652 where: bonds (distance) C4'-P energy: -49.793 bonds (distance) P-C4' energy: -45.500 flat angles C4'-P-C4' energy: -55.229 flat angles P-C4'-P energy: -35.382 tors. eta vs tors. theta energy: -70.839 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: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -869.847986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.847986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.847986 (E_RNA) where: Base-Base interactions energy: -525.176 where: short stacking energy: -233.588 Base-Backbone interact. energy: -0.165 local terms energy: -254.506284 where: bonds (distance) C4'-P energy: -59.948 bonds (distance) P-C4' energy: -46.250 flat angles C4'-P-C4' energy: -58.761 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -57.008 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: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -832.359775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.359775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.359775 (E_RNA) where: Base-Base interactions energy: -506.930 where: short stacking energy: -204.218 Base-Backbone interact. energy: -1.552 local terms energy: -233.877713 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -58.468 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -33.648 tors. eta vs tors. theta energy: -58.398 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: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -711.658986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.658986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.858986 (E_RNA) where: Base-Base interactions energy: -411.148 where: short stacking energy: -178.269 Base-Backbone interact. energy: 5.553 local terms energy: -214.263972 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -48.747 flat angles P-C4'-P energy: -35.887 tors. eta vs tors. theta energy: -44.455 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: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -588.424965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.424965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.424965 (E_RNA) where: Base-Base interactions energy: -311.272 where: short stacking energy: -128.282 Base-Backbone interact. energy: -0.235 local terms energy: -186.918079 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -53.813 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -19.250 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: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -590.080057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.080057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.280057 (E_RNA) where: Base-Base interactions energy: -313.829 where: short stacking energy: -135.741 Base-Backbone interact. energy: 1.040 local terms energy: -185.491367 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -45.480 flat angles P-C4'-P energy: -37.209 tors. eta vs tors. theta energy: -21.218 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: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1037.792320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.792320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.192320 (E_RNA) where: Base-Base interactions energy: -643.887 where: short stacking energy: -282.325 Base-Backbone interact. energy: -1.475 local terms energy: -298.830010 where: bonds (distance) C4'-P energy: -52.327 bonds (distance) P-C4' energy: -57.576 flat angles C4'-P-C4' energy: -67.261 flat angles P-C4'-P energy: -43.523 tors. eta vs tors. theta energy: -78.143 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: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1032.058456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.058456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.258456 (E_RNA) where: Base-Base interactions energy: -645.529 where: short stacking energy: -295.132 Base-Backbone interact. energy: -0.260 local terms energy: -294.469252 where: bonds (distance) C4'-P energy: -61.863 bonds (distance) P-C4' energy: -47.991 flat angles C4'-P-C4' energy: -54.645 flat angles P-C4'-P energy: -42.830 tors. eta vs tors. theta energy: -87.140 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: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -988.663726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.663726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.063726 (E_RNA) where: Base-Base interactions energy: -612.349 where: short stacking energy: -264.779 Base-Backbone interact. energy: 0.808 local terms energy: -283.522637 where: bonds (distance) C4'-P energy: -49.044 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -66.640 flat angles P-C4'-P energy: -43.352 tors. eta vs tors. theta energy: -83.024 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: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -938.287046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.287046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.487046 (E_RNA) where: Base-Base interactions energy: -573.253 where: short stacking energy: -253.590 Base-Backbone interact. energy: -0.726 local terms energy: -272.508046 where: bonds (distance) C4'-P energy: -51.044 bonds (distance) P-C4' energy: -58.926 flat angles C4'-P-C4' energy: -52.461 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -74.718 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: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -940.662286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.662286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.862286 (E_RNA) where: Base-Base interactions energy: -583.487 where: short stacking energy: -249.930 Base-Backbone interact. energy: -1.077 local terms energy: -264.298939 where: bonds (distance) C4'-P energy: -44.044 bonds (distance) P-C4' energy: -60.229 flat angles C4'-P-C4' energy: -49.254 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -72.414 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: 6, replica: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -890.916494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.916494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.316494 (E_RNA) where: Base-Base interactions energy: -552.737 where: short stacking energy: -216.749 Base-Backbone interact. energy: -0.346 local terms energy: -244.233118 where: bonds (distance) C4'-P energy: -44.357 bonds (distance) P-C4' energy: -48.637 flat angles C4'-P-C4' energy: -50.435 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -66.318 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: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -824.587975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.587975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.587975 (E_RNA) where: Base-Base interactions energy: -485.260 where: short stacking energy: -215.871 Base-Backbone interact. energy: -1.443 local terms energy: -247.884988 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -56.526 flat angles P-C4'-P energy: -44.637 tors. eta vs tors. theta energy: -57.737 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: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -770.359114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.359114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.359114 (E_RNA) where: Base-Base interactions energy: -458.679 where: short stacking energy: -199.050 Base-Backbone interact. energy: -1.787 local terms energy: -219.892992 where: bonds (distance) C4'-P energy: -48.198 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -37.253 tors. eta vs tors. theta energy: -48.336 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: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -597.739812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.739812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.139812 (E_RNA) where: Base-Base interactions energy: -313.903 where: short stacking energy: -140.235 Base-Backbone interact. energy: -2.484 local terms energy: -187.753319 where: bonds (distance) C4'-P energy: -49.081 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -46.429 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -17.420 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: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -581.818120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.818120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.018120 (E_RNA) where: Base-Base interactions energy: -293.043 where: short stacking energy: -127.516 Base-Backbone interact. energy: -0.453 local terms energy: -196.521604 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -55.074 flat angles C4'-P-C4' energy: -50.246 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -29.642 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: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1035.952295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.952295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.152295 (E_RNA) where: Base-Base interactions energy: -644.148 where: short stacking energy: -275.002 Base-Backbone interact. energy: -0.610 local terms energy: -299.394779 where: bonds (distance) C4'-P energy: -55.351 bonds (distance) P-C4' energy: -56.940 flat angles C4'-P-C4' energy: -63.883 flat angles P-C4'-P energy: -36.020 tors. eta vs tors. theta energy: -87.202 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: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1030.711605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.711605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.111605 (E_RNA) where: Base-Base interactions energy: -650.934 where: short stacking energy: -288.074 Base-Backbone interact. energy: -2.847 local terms energy: -283.331069 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -55.271 flat angles C4'-P-C4' energy: -56.215 flat angles P-C4'-P energy: -42.847 tors. eta vs tors. theta energy: -84.145 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: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -976.593145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.593145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.793145 (E_RNA) where: Base-Base interactions energy: -614.644 where: short stacking energy: -264.875 Base-Backbone interact. energy: 1.550 local terms energy: -271.698338 where: bonds (distance) C4'-P energy: -53.122 bonds (distance) P-C4' energy: -51.352 flat angles C4'-P-C4' energy: -48.759 flat angles P-C4'-P energy: -39.498 tors. eta vs tors. theta energy: -78.967 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: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -962.936742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.936742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.336742 (E_RNA) where: Base-Base interactions energy: -578.876 where: short stacking energy: -261.129 Base-Backbone interact. energy: -1.446 local terms energy: -289.015006 where: bonds (distance) C4'-P energy: -54.020 bonds (distance) P-C4' energy: -57.582 flat angles C4'-P-C4' energy: -63.332 flat angles P-C4'-P energy: -37.362 tors. eta vs tors. theta energy: -76.719 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: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -903.163578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.163578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.363578 (E_RNA) where: Base-Base interactions energy: -562.831 where: short stacking energy: -236.680 Base-Backbone interact. energy: -0.361 local terms energy: -248.171596 where: bonds (distance) C4'-P energy: -41.121 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -54.602 flat angles P-C4'-P energy: -36.493 tors. eta vs tors. theta energy: -70.901 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: 6, replica: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -861.471932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.471932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.871932 (E_RNA) where: Base-Base interactions energy: -512.398 where: short stacking energy: -234.646 Base-Backbone interact. energy: -0.261 local terms energy: -255.212623 where: bonds (distance) C4'-P energy: -50.345 bonds (distance) P-C4' energy: -53.345 flat angles C4'-P-C4' energy: -54.902 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -64.433 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: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -813.052922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.052922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.252922 (E_RNA) where: Base-Base interactions energy: -488.042 where: short stacking energy: -209.729 Base-Backbone interact. energy: -0.986 local terms energy: -232.225319 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -51.318 flat angles P-C4'-P energy: -38.588 tors. eta vs tors. theta energy: -58.819 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: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -716.431835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.431835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.831835 (E_RNA) where: Base-Base interactions energy: -416.507 where: short stacking energy: -189.331 Base-Backbone interact. energy: -0.559 local terms energy: -205.765781 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -52.631 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -42.407 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: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -589.463042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.463042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.863042 (E_RNA) where: Base-Base interactions energy: -326.968 where: short stacking energy: -157.986 Base-Backbone interact. energy: 1.341 local terms energy: -170.236665 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -20.104 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: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -547.487502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.487502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.487502 (E_RNA) where: Base-Base interactions energy: -280.215 where: short stacking energy: -121.009 Base-Backbone interact. energy: 0.546 local terms energy: -177.819321 where: bonds (distance) C4'-P energy: -56.092 bonds (distance) P-C4' energy: -47.437 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -13.646 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: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1045.666239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.666239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.866239 (E_RNA) where: Base-Base interactions energy: -643.026 where: short stacking energy: -290.817 Base-Backbone interact. energy: -0.218 local terms energy: -310.622326 where: bonds (distance) C4'-P energy: -56.869 bonds (distance) P-C4' energy: -58.501 flat angles C4'-P-C4' energy: -66.588 flat angles P-C4'-P energy: -43.170 tors. eta vs tors. theta energy: -85.495 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: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1011.684062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.684062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.084062 (E_RNA) where: Base-Base interactions energy: -623.463 where: short stacking energy: -265.357 Base-Backbone interact. energy: -2.377 local terms energy: -292.244534 where: bonds (distance) C4'-P energy: -58.695 bonds (distance) P-C4' energy: -58.512 flat angles C4'-P-C4' energy: -58.471 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -82.012 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: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -991.742574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.742574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.942574 (E_RNA) where: Base-Base interactions energy: -619.999 where: short stacking energy: -279.982 Base-Backbone interact. energy: 0.458 local terms energy: -280.401557 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -65.672 flat angles P-C4'-P energy: -42.406 tors. eta vs tors. theta energy: -86.051 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: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -960.014071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.014071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.014071 (E_RNA) where: Base-Base interactions energy: -601.182 where: short stacking energy: -264.135 Base-Backbone interact. energy: 0.097 local terms energy: -268.929083 where: bonds (distance) C4'-P energy: -52.434 bonds (distance) P-C4' energy: -56.841 flat angles C4'-P-C4' energy: -52.843 flat angles P-C4'-P energy: -40.393 tors. eta vs tors. theta energy: -66.418 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: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -916.089692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.089692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.289692 (E_RNA) where: Base-Base interactions energy: -567.556 where: short stacking energy: -238.820 Base-Backbone interact. energy: -0.772 local terms energy: -255.960950 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -50.469 flat angles C4'-P-C4' energy: -60.062 flat angles P-C4'-P energy: -37.942 tors. eta vs tors. theta energy: -70.864 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: 6, replica: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -870.547014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.547014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.747014 (E_RNA) where: Base-Base interactions energy: -522.032 where: short stacking energy: -221.634 Base-Backbone interact. energy: -1.323 local terms energy: -255.392238 where: bonds (distance) C4'-P energy: -43.797 bonds (distance) P-C4' energy: -55.081 flat angles C4'-P-C4' energy: -56.337 flat angles P-C4'-P energy: -37.780 tors. eta vs tors. theta energy: -62.397 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: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -803.693239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.693239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.293239 (E_RNA) where: Base-Base interactions energy: -488.082 where: short stacking energy: -202.049 Base-Backbone interact. energy: -0.993 local terms energy: -228.218078 where: bonds (distance) C4'-P energy: -39.838 bonds (distance) P-C4' energy: -49.128 flat angles C4'-P-C4' energy: -55.998 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -53.403 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: 318 Temperature: 1.250000 Total energy: -709.071757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.071757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.271757 (E_RNA) where: Base-Base interactions energy: -418.112 where: short stacking energy: -189.694 Base-Backbone interact. energy: -0.022 local terms energy: -199.137392 where: bonds (distance) C4'-P energy: -35.674 bonds (distance) P-C4' energy: -44.380 flat angles C4'-P-C4' energy: -49.624 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -36.347 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: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -619.987388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.987388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.587388 (E_RNA) where: Base-Base interactions energy: -330.837 where: short stacking energy: -151.539 Base-Backbone interact. energy: -1.958 local terms energy: -200.792462 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -48.274 flat angles C4'-P-C4' energy: -42.631 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -37.250 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: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -574.167152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.167152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.167152 (E_RNA) where: Base-Base interactions energy: -318.896 where: short stacking energy: -112.653 Base-Backbone interact. energy: 0.098 local terms energy: -165.369123 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -47.453 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -8.392 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: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1038.404439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.404439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.804439 (E_RNA) where: Base-Base interactions energy: -650.261 where: short stacking energy: -285.315 Base-Backbone interact. energy: -0.654 local terms energy: -293.890196 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -64.159 flat angles C4'-P-C4' energy: -54.888 flat angles P-C4'-P energy: -44.313 tors. eta vs tors. theta energy: -83.823 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: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1015.404838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.404838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.804838 (E_RNA) where: Base-Base interactions energy: -638.570 where: short stacking energy: -264.240 Base-Backbone interact. energy: -0.675 local terms energy: -282.560344 where: bonds (distance) C4'-P energy: -51.619 bonds (distance) P-C4' energy: -57.396 flat angles C4'-P-C4' energy: -59.600 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -76.762 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: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -986.722416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.722416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.122416 (E_RNA) where: Base-Base interactions energy: -606.214 where: short stacking energy: -270.113 Base-Backbone interact. energy: 0.077 local terms energy: -286.984964 where: bonds (distance) C4'-P energy: -54.938 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -62.226 flat angles P-C4'-P energy: -39.862 tors. eta vs tors. theta energy: -83.423 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: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -942.850615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.850615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.250615 (E_RNA) where: Base-Base interactions energy: -583.625 where: short stacking energy: -250.864 Base-Backbone interact. energy: -1.561 local terms energy: -264.065147 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -55.332 flat angles P-C4'-P energy: -39.533 tors. eta vs tors. theta energy: -79.433 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: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -945.979809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.979809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.979809 (E_RNA) where: Base-Base interactions energy: -580.945 where: short stacking energy: -255.501 Base-Backbone interact. energy: -1.394 local terms energy: -273.641513 where: bonds (distance) C4'-P energy: -46.267 bonds (distance) P-C4' energy: -49.738 flat angles C4'-P-C4' energy: -57.388 flat angles P-C4'-P energy: -38.112 tors. eta vs tors. theta energy: -82.136 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: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -871.512333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.512333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.512333 (E_RNA) where: Base-Base interactions energy: -524.349 where: short stacking energy: -241.029 Base-Backbone interact. energy: -0.446 local terms energy: -256.717696 where: bonds (distance) C4'-P energy: -57.614 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -70.249 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: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -783.554940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.554940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.954940 (E_RNA) where: Base-Base interactions energy: -443.814 where: short stacking energy: -197.721 Base-Backbone interact. energy: -0.825 local terms energy: -245.316032 where: bonds (distance) C4'-P energy: -50.289 bonds (distance) P-C4' energy: -48.814 flat angles C4'-P-C4' energy: -46.354 flat angles P-C4'-P energy: -45.079 tors. eta vs tors. theta energy: -54.780 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: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -729.653536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.653536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.453536 (E_RNA) where: Base-Base interactions energy: -434.224 where: short stacking energy: -190.469 Base-Backbone interact. energy: 0.023 local terms energy: -207.252520 where: bonds (distance) C4'-P energy: -33.698 bonds (distance) P-C4' energy: -49.920 flat angles C4'-P-C4' energy: -56.289 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -40.885 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: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -592.325462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.325462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.525462 (E_RNA) where: Base-Base interactions energy: -305.544 where: short stacking energy: -131.256 Base-Backbone interact. energy: 3.390 local terms energy: -198.372266 where: bonds (distance) C4'-P energy: -51.736 bonds (distance) P-C4' energy: -46.121 flat angles C4'-P-C4' energy: -53.640 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -22.316 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: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -570.074232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.074232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.274232 (E_RNA) where: Base-Base interactions energy: -324.705 where: short stacking energy: -150.458 Base-Backbone interact. energy: 2.815 local terms energy: -156.384050 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -44.307 flat angles C4'-P-C4' energy: -39.864 flat angles P-C4'-P energy: -4.200 tors. eta vs tors. theta energy: -31.019 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: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1045.381845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.381845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.781845 (E_RNA) where: Base-Base interactions energy: -656.427 where: short stacking energy: -302.234 Base-Backbone interact. energy: -1.784 local terms energy: -293.571260 where: bonds (distance) C4'-P energy: -47.860 bonds (distance) P-C4' energy: -50.946 flat angles C4'-P-C4' energy: -63.514 flat angles P-C4'-P energy: -45.933 tors. eta vs tors. theta energy: -85.318 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: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1017.514903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.514903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.914903 (E_RNA) where: Base-Base interactions energy: -638.966 where: short stacking energy: -286.489 Base-Backbone interact. energy: -2.009 local terms energy: -282.939554 where: bonds (distance) C4'-P energy: -52.659 bonds (distance) P-C4' energy: -46.122 flat angles C4'-P-C4' energy: -63.687 flat angles P-C4'-P energy: -35.940 tors. eta vs tors. theta energy: -84.532 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: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1002.637579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.637579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.037579 (E_RNA) where: Base-Base interactions energy: -642.607 where: short stacking energy: -264.501 Base-Backbone interact. energy: -0.873 local terms energy: -265.556828 where: bonds (distance) C4'-P energy: -54.542 bonds (distance) P-C4' energy: -41.183 flat angles C4'-P-C4' energy: -55.810 flat angles P-C4'-P energy: -41.672 tors. eta vs tors. theta energy: -72.350 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: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -949.664966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.664966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.064966 (E_RNA) where: Base-Base interactions energy: -579.751 where: short stacking energy: -262.476 Base-Backbone interact. energy: -1.066 local terms energy: -275.248514 where: bonds (distance) C4'-P energy: -53.228 bonds (distance) P-C4' energy: -55.298 flat angles C4'-P-C4' energy: -61.210 flat angles P-C4'-P energy: -32.905 tors. eta vs tors. theta energy: -72.607 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: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -979.339307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.339307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.539307 (E_RNA) where: Base-Base interactions energy: -595.765 where: short stacking energy: -277.017 Base-Backbone interact. energy: -0.143 local terms energy: -291.631417 where: bonds (distance) C4'-P energy: -42.727 bonds (distance) P-C4' energy: -50.818 flat angles C4'-P-C4' energy: -63.922 flat angles P-C4'-P energy: -46.564 tors. eta vs tors. theta energy: -87.601 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: 6, replica: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -876.056947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.056947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.256947 (E_RNA) where: Base-Base interactions energy: -528.451 where: short stacking energy: -214.734 Base-Backbone interact. energy: 2.845 local terms energy: -267.650155 where: bonds (distance) C4'-P energy: -48.526 bonds (distance) P-C4' energy: -45.354 flat angles C4'-P-C4' energy: -60.625 flat angles P-C4'-P energy: -40.965 tors. eta vs tors. theta energy: -72.180 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: 7, replica: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -754.833771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.833771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.233771 (E_RNA) where: Base-Base interactions energy: -464.198 where: short stacking energy: -197.952 Base-Backbone interact. energy: -2.663 local terms energy: -203.372581 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -53.286 flat angles C4'-P-C4' energy: -45.544 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -40.517 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: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -788.623343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.623343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.223343 (E_RNA) where: Base-Base interactions energy: -459.520 where: short stacking energy: -217.290 Base-Backbone interact. energy: 0.377 local terms energy: -243.080063 where: bonds (distance) C4'-P energy: -49.313 bonds (distance) P-C4' energy: -58.339 flat angles C4'-P-C4' energy: -53.049 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -60.178 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: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -624.273138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.273138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.873138 (E_RNA) where: Base-Base interactions energy: -330.167 where: short stacking energy: -166.028 Base-Backbone interact. energy: 2.183 local terms energy: -209.889247 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -50.257 flat angles C4'-P-C4' energy: -51.712 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -41.929 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: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -595.507147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.507147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.507147 (E_RNA) where: Base-Base interactions energy: -308.652 where: short stacking energy: -136.969 Base-Backbone interact. energy: -0.097 local terms energy: -196.757952 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -54.790 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -21.741 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: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1033.285039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.285039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.685039 (E_RNA) where: Base-Base interactions energy: -644.955 where: short stacking energy: -291.096 Base-Backbone interact. energy: 1.267 local terms energy: -295.997563 where: bonds (distance) C4'-P energy: -47.970 bonds (distance) P-C4' energy: -59.936 flat angles C4'-P-C4' energy: -66.864 flat angles P-C4'-P energy: -35.600 tors. eta vs tors. theta energy: -85.628 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: 2, replica: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1040.631407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.631407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.831407 (E_RNA) where: Base-Base interactions energy: -656.489 where: short stacking energy: -284.947 Base-Backbone interact. energy: 0.686 local terms energy: -293.028950 where: bonds (distance) C4'-P energy: -53.204 bonds (distance) P-C4' energy: -49.334 flat angles C4'-P-C4' energy: -63.658 flat angles P-C4'-P energy: -39.350 tors. eta vs tors. theta energy: -87.483 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: 3, replica: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -993.882666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.882666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.082666 (E_RNA) where: Base-Base interactions energy: -615.201 where: short stacking energy: -259.846 Base-Backbone interact. energy: -0.230 local terms energy: -286.651708 where: bonds (distance) C4'-P energy: -47.142 bonds (distance) P-C4' energy: -57.513 flat angles C4'-P-C4' energy: -59.042 flat angles P-C4'-P energy: -42.322 tors. eta vs tors. theta energy: -80.632 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: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1003.283312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.283312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.683312 (E_RNA) where: Base-Base interactions energy: -621.387 where: short stacking energy: -262.948 Base-Backbone interact. energy: -0.519 local terms energy: -287.776706 where: bonds (distance) C4'-P energy: -46.842 bonds (distance) P-C4' energy: -54.216 flat angles C4'-P-C4' energy: -59.220 flat angles P-C4'-P energy: -39.668 tors. eta vs tors. theta energy: -87.830 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: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -899.479282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.479282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.679282 (E_RNA) where: Base-Base interactions energy: -549.814 where: short stacking energy: -237.523 Base-Backbone interact. energy: 0.021 local terms energy: -257.886786 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -52.806 flat angles C4'-P-C4' energy: -53.062 flat angles P-C4'-P energy: -37.809 tors. eta vs tors. theta energy: -66.325 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: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -899.690717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.690717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.890717 (E_RNA) where: Base-Base interactions energy: -552.972 where: short stacking energy: -234.231 Base-Backbone interact. energy: -0.123 local terms energy: -254.795450 where: bonds (distance) C4'-P energy: -59.811 bonds (distance) P-C4' energy: -50.856 flat angles C4'-P-C4' energy: -43.609 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -64.630 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: 7, replica: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -729.312564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.312564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.512564 (E_RNA) where: Base-Base interactions energy: -436.368 where: short stacking energy: -183.605 Base-Backbone interact. energy: 1.810 local terms energy: -202.954631 where: bonds (distance) C4'-P energy: -49.389 bonds (distance) P-C4' energy: -37.675 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -37.364 tors. eta vs tors. theta energy: -38.953 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: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -735.389056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.389056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.389056 (E_RNA) where: Base-Base interactions energy: -420.412 where: short stacking energy: -186.951 Base-Backbone interact. energy: -1.672 local terms energy: -223.305054 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -49.168 flat angles C4'-P-C4' energy: -53.776 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -52.776 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: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -604.715141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.715141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.915141 (E_RNA) where: Base-Base interactions energy: -319.620 where: short stacking energy: -150.501 Base-Backbone interact. energy: -1.215 local terms energy: -192.079801 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -47.978 flat angles C4'-P-C4' energy: -47.106 flat angles P-C4'-P energy: -33.030 tors. eta vs tors. theta energy: -25.360 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: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -603.839858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.839858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.039858 (E_RNA) where: Base-Base interactions energy: -316.137 where: short stacking energy: -136.235 Base-Backbone interact. energy: -1.304 local terms energy: -194.598641 where: bonds (distance) C4'-P energy: -44.054 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -52.751 flat angles P-C4'-P energy: -34.390 tors. eta vs tors. theta energy: -23.624 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: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1058.719727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.719727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.919727 (E_RNA) where: Base-Base interactions energy: -669.302 where: short stacking energy: -289.015 Base-Backbone interact. energy: -0.836 local terms energy: -296.782455 where: bonds (distance) C4'-P energy: -63.207 bonds (distance) P-C4' energy: -58.100 flat angles C4'-P-C4' energy: -54.709 flat angles P-C4'-P energy: -34.932 tors. eta vs tors. theta energy: -85.834 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: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1024.640644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.640644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.840644 (E_RNA) where: Base-Base interactions energy: -647.468 where: short stacking energy: -270.915 Base-Backbone interact. energy: -0.472 local terms energy: -284.900644 where: bonds (distance) C4'-P energy: -54.140 bonds (distance) P-C4' energy: -48.026 flat angles C4'-P-C4' energy: -63.551 flat angles P-C4'-P energy: -37.742 tors. eta vs tors. theta energy: -81.442 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: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1018.393611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.393611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.393611 (E_RNA) where: Base-Base interactions energy: -645.712 where: short stacking energy: -279.291 Base-Backbone interact. energy: -1.161 local terms energy: -281.520090 where: bonds (distance) C4'-P energy: -53.182 bonds (distance) P-C4' energy: -48.841 flat angles C4'-P-C4' energy: -59.837 flat angles P-C4'-P energy: -35.450 tors. eta vs tors. theta energy: -84.211 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: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -964.221204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.221204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.221204 (E_RNA) where: Base-Base interactions energy: -592.996 where: short stacking energy: -255.730 Base-Backbone interact. energy: -0.449 local terms energy: -280.775762 where: bonds (distance) C4'-P energy: -51.518 bonds (distance) P-C4' energy: -52.142 flat angles C4'-P-C4' energy: -58.144 flat angles P-C4'-P energy: -39.498 tors. eta vs tors. theta energy: -79.474 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: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -913.501524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.501524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.901524 (E_RNA) where: Base-Base interactions energy: -569.618 where: short stacking energy: -229.737 Base-Backbone interact. energy: 1.120 local terms energy: -251.403642 where: bonds (distance) C4'-P energy: -46.574 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -57.903 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -66.913 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: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -865.290799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.290799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.290799 (E_RNA) where: Base-Base interactions energy: -529.638 where: short stacking energy: -237.665 Base-Backbone interact. energy: -1.043 local terms energy: -244.609233 where: bonds (distance) C4'-P energy: -48.546 bonds (distance) P-C4' energy: -49.394 flat angles C4'-P-C4' energy: -50.571 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -66.075 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: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -802.957748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.957748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.357748 (E_RNA) where: Base-Base interactions energy: -452.691 where: short stacking energy: -213.273 Base-Backbone interact. energy: -0.924 local terms energy: -255.742631 where: bonds (distance) C4'-P energy: -53.230 bonds (distance) P-C4' energy: -54.067 flat angles C4'-P-C4' energy: -49.551 flat angles P-C4'-P energy: -36.930 tors. eta vs tors. theta energy: -61.965 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: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -687.957622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.957622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.557622 (E_RNA) where: Base-Base interactions energy: -395.131 where: short stacking energy: -145.859 Base-Backbone interact. energy: 0.825 local terms energy: -207.251474 where: bonds (distance) C4'-P energy: -49.601 bonds (distance) P-C4' energy: -45.368 flat angles C4'-P-C4' energy: -54.257 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -21.761 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: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -645.663042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.663042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.863042 (E_RNA) where: Base-Base interactions energy: -356.578 where: short stacking energy: -163.817 Base-Backbone interact. energy: -0.736 local terms energy: -196.548986 where: bonds (distance) C4'-P energy: -50.797 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -43.667 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -33.574 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: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -600.736314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.736314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.936314 (E_RNA) where: Base-Base interactions energy: -313.645 where: short stacking energy: -131.842 Base-Backbone interact. energy: -0.672 local terms energy: -194.619099 where: bonds (distance) C4'-P energy: -45.864 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -51.876 flat angles P-C4'-P energy: -32.694 tors. eta vs tors. theta energy: -20.756 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: 1, replica: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1064.704788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.704788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.104788 (E_RNA) where: Base-Base interactions energy: -662.443 where: short stacking energy: -295.255 Base-Backbone interact. energy: -1.330 local terms energy: -307.332211 where: bonds (distance) C4'-P energy: -53.797 bonds (distance) P-C4' energy: -56.240 flat angles C4'-P-C4' energy: -63.357 flat angles P-C4'-P energy: -45.038 tors. eta vs tors. theta energy: -88.900 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: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1033.941125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.941125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.341125 (E_RNA) where: Base-Base interactions energy: -648.779 where: short stacking energy: -284.897 Base-Backbone interact. energy: -0.481 local terms energy: -291.080770 where: bonds (distance) C4'-P energy: -58.985 bonds (distance) P-C4' energy: -50.745 flat angles C4'-P-C4' energy: -55.649 flat angles P-C4'-P energy: -42.017 tors. eta vs tors. theta energy: -83.684 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: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1015.538013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.538013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.938013 (E_RNA) where: Base-Base interactions energy: -646.461 where: short stacking energy: -288.676 Base-Backbone interact. energy: -1.175 local terms energy: -274.302148 where: bonds (distance) C4'-P energy: -47.673 bonds (distance) P-C4' energy: -49.421 flat angles C4'-P-C4' energy: -51.730 flat angles P-C4'-P energy: -44.937 tors. eta vs tors. theta energy: -80.540 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: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -944.445448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.445448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.845448 (E_RNA) where: Base-Base interactions energy: -592.850 where: short stacking energy: -242.182 Base-Backbone interact. energy: -0.847 local terms energy: -257.148160 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -44.368 flat angles C4'-P-C4' energy: -54.113 flat angles P-C4'-P energy: -39.852 tors. eta vs tors. theta energy: -75.853 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: 5, replica: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -936.291786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.291786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.691786 (E_RNA) where: Base-Base interactions energy: -584.897 where: short stacking energy: -249.104 Base-Backbone interact. energy: -0.519 local terms energy: -257.276331 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -54.711 flat angles C4'-P-C4' energy: -53.541 flat angles P-C4'-P energy: -38.190 tors. eta vs tors. theta energy: -70.380 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: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -843.515313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.515313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.915313 (E_RNA) where: Base-Base interactions energy: -500.644 where: short stacking energy: -208.642 Base-Backbone interact. energy: -0.401 local terms energy: -257.869923 where: bonds (distance) C4'-P energy: -48.596 bonds (distance) P-C4' energy: -52.372 flat angles C4'-P-C4' energy: -55.109 flat angles P-C4'-P energy: -38.097 tors. eta vs tors. theta energy: -63.697 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: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -799.225788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.225788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.425788 (E_RNA) where: Base-Base interactions energy: -467.577 where: short stacking energy: -200.279 Base-Backbone interact. energy: 0.123 local terms energy: -239.972153 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -50.700 flat angles C4'-P-C4' energy: -57.912 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -54.399 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: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -643.308075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.308075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.708075 (E_RNA) where: Base-Base interactions energy: -358.908 where: short stacking energy: -159.774 Base-Backbone interact. energy: -0.512 local terms energy: -190.288116 where: bonds (distance) C4'-P energy: -37.015 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -44.108 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -35.412 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: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -664.220059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.220059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.620059 (E_RNA) where: Base-Base interactions energy: -368.735 where: short stacking energy: -149.119 Base-Backbone interact. energy: -1.818 local terms energy: -200.066454 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -54.786 flat angles C4'-P-C4' energy: -58.882 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -33.482 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: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -591.419026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.419026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.819026 (E_RNA) where: Base-Base interactions energy: -308.080 where: short stacking energy: -141.085 Base-Backbone interact. energy: -1.061 local terms energy: -188.678533 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -47.734 flat angles C4'-P-C4' energy: -44.546 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -26.956 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: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1060.943773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.943773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.343773 (E_RNA) where: Base-Base interactions energy: -665.646 where: short stacking energy: -293.818 Base-Backbone interact. energy: -2.357 local terms energy: -299.340258 where: bonds (distance) C4'-P energy: -51.008 bonds (distance) P-C4' energy: -61.058 flat angles C4'-P-C4' energy: -63.703 flat angles P-C4'-P energy: -36.683 tors. eta vs tors. theta energy: -86.888 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: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1036.458970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.458970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.858970 (E_RNA) where: Base-Base interactions energy: -645.471 where: short stacking energy: -280.188 Base-Backbone interact. energy: -0.983 local terms energy: -296.405341 where: bonds (distance) C4'-P energy: -52.663 bonds (distance) P-C4' energy: -58.067 flat angles C4'-P-C4' energy: -65.495 flat angles P-C4'-P energy: -39.574 tors. eta vs tors. theta energy: -80.605 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: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1007.545645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.545645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.745645 (E_RNA) where: Base-Base interactions energy: -634.476 where: short stacking energy: -260.053 Base-Backbone interact. energy: -0.409 local terms energy: -280.860014 where: bonds (distance) C4'-P energy: -49.075 bonds (distance) P-C4' energy: -52.382 flat angles C4'-P-C4' energy: -56.971 flat angles P-C4'-P energy: -47.232 tors. eta vs tors. theta energy: -75.200 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: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -969.893623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.893623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.893623 (E_RNA) where: Base-Base interactions energy: -596.928 where: short stacking energy: -257.707 Base-Backbone interact. energy: -1.324 local terms energy: -281.641034 where: bonds (distance) C4'-P energy: -51.883 bonds (distance) P-C4' energy: -53.782 flat angles C4'-P-C4' energy: -56.561 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -85.762 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: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -945.577783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.577783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.577783 (E_RNA) where: Base-Base interactions energy: -595.787 where: short stacking energy: -249.019 Base-Backbone interact. energy: -0.654 local terms energy: -259.136357 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -54.674 flat angles C4'-P-C4' energy: -54.185 flat angles P-C4'-P energy: -34.285 tors. eta vs tors. theta energy: -71.303 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: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -847.063111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.063111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.463111 (E_RNA) where: Base-Base interactions energy: -505.019 where: short stacking energy: -219.919 Base-Backbone interact. energy: -1.190 local terms energy: -247.253775 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -51.938 flat angles C4'-P-C4' energy: -51.667 flat angles P-C4'-P energy: -34.852 tors. eta vs tors. theta energy: -67.520 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: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -814.059571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.059571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.259571 (E_RNA) where: Base-Base interactions energy: -494.097 where: short stacking energy: -224.917 Base-Backbone interact. energy: -0.219 local terms energy: -227.943788 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -45.203 flat angles P-C4'-P energy: -38.927 tors. eta vs tors. theta energy: -63.185 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: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -672.374475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.374475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.174475 (E_RNA) where: Base-Base interactions energy: -384.005 where: short stacking energy: -172.375 Base-Backbone interact. energy: -0.971 local terms energy: -199.198024 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -53.350 flat angles C4'-P-C4' energy: -44.731 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -33.963 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: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -721.264912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.264912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.264912 (E_RNA) where: Base-Base interactions energy: -439.415 where: short stacking energy: -176.056 Base-Backbone interact. energy: 0.747 local terms energy: -192.596869 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -36.509 flat angles C4'-P-C4' energy: -54.948 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -44.088 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: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -556.812973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.812973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.012973 (E_RNA) where: Base-Base interactions energy: -286.115 where: short stacking energy: -131.997 Base-Backbone interact. energy: -2.509 local terms energy: -185.389179 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -49.121 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -23.725 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: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1068.291925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.291925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.691925 (E_RNA) where: Base-Base interactions energy: -671.816 where: short stacking energy: -294.545 Base-Backbone interact. energy: -0.328 local terms energy: -302.547814 where: bonds (distance) C4'-P energy: -58.353 bonds (distance) P-C4' energy: -49.832 flat angles C4'-P-C4' energy: -65.918 flat angles P-C4'-P energy: -36.887 tors. eta vs tors. theta energy: -91.558 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: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1008.405595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.405595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.805595 (E_RNA) where: Base-Base interactions energy: -636.345 where: short stacking energy: -271.293 Base-Backbone interact. energy: -0.716 local terms energy: -277.744694 where: bonds (distance) C4'-P energy: -49.671 bonds (distance) P-C4' energy: -51.159 flat angles C4'-P-C4' energy: -62.626 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -82.616 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: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1029.326690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.326690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.726690 (E_RNA) where: Base-Base interactions energy: -639.716 where: short stacking energy: -281.019 Base-Backbone interact. energy: -1.711 local terms energy: -294.299991 where: bonds (distance) C4'-P energy: -46.587 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -65.342 flat angles P-C4'-P energy: -47.084 tors. eta vs tors. theta energy: -88.232 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: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -958.694855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.694855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.094855 (E_RNA) where: Base-Base interactions energy: -600.062 where: short stacking energy: -260.309 Base-Backbone interact. energy: -0.302 local terms energy: -264.730704 where: bonds (distance) C4'-P energy: -51.166 bonds (distance) P-C4' energy: -54.755 flat angles C4'-P-C4' energy: -49.455 flat angles P-C4'-P energy: -35.718 tors. eta vs tors. theta energy: -73.637 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: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -947.900275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.900275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.300275 (E_RNA) where: Base-Base interactions energy: -578.121 where: short stacking energy: -246.678 Base-Backbone interact. energy: -1.305 local terms energy: -274.874070 where: bonds (distance) C4'-P energy: -54.039 bonds (distance) P-C4' energy: -48.442 flat angles C4'-P-C4' energy: -51.324 flat angles P-C4'-P energy: -42.471 tors. eta vs tors. theta energy: -78.597 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: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -840.580985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.580985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.780985 (E_RNA) where: Base-Base interactions energy: -517.734 where: short stacking energy: -239.436 Base-Backbone interact. energy: 1.842 local terms energy: -232.888695 where: bonds (distance) C4'-P energy: -45.462 bonds (distance) P-C4' energy: -48.152 flat angles C4'-P-C4' energy: -41.524 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -70.672 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: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -787.534090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.534090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.534090 (E_RNA) where: Base-Base interactions energy: -486.713 where: short stacking energy: -201.150 Base-Backbone interact. energy: 0.755 local terms energy: -211.576412 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -48.311 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -50.419 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: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -756.425513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.425513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.425513 (E_RNA) where: Base-Base interactions energy: -454.169 where: short stacking energy: -193.256 Base-Backbone interact. energy: -0.281 local terms energy: -211.975888 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -53.810 flat angles C4'-P-C4' energy: -49.144 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -43.789 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: 325 Temperature: 1.300000 Total energy: -646.362538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.362538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.762538 (E_RNA) where: Base-Base interactions energy: -353.966 where: short stacking energy: -157.567 Base-Backbone interact. energy: -0.595 local terms energy: -198.201634 where: bonds (distance) C4'-P energy: -37.475 bonds (distance) P-C4' energy: -49.372 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -35.722 tors. eta vs tors. theta energy: -32.101 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: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -562.502295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.502295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.902295 (E_RNA) where: Base-Base interactions energy: -298.962 where: short stacking energy: -120.953 Base-Backbone interact. energy: -0.584 local terms energy: -169.356000 where: bonds (distance) C4'-P energy: -38.733 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -47.921 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -21.572 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: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1059.322790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.322790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.522790 (E_RNA) where: Base-Base interactions energy: -675.012 where: short stacking energy: -294.662 Base-Backbone interact. energy: -0.740 local terms energy: -291.770721 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -52.741 flat angles C4'-P-C4' energy: -62.954 flat angles P-C4'-P energy: -43.605 tors. eta vs tors. theta energy: -87.072 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: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1032.366860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.366860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.766860 (E_RNA) where: Base-Base interactions energy: -650.389 where: short stacking energy: -284.454 Base-Backbone interact. energy: -0.313 local terms energy: -288.064914 where: bonds (distance) C4'-P energy: -48.511 bonds (distance) P-C4' energy: -50.461 flat angles C4'-P-C4' energy: -65.453 flat angles P-C4'-P energy: -38.795 tors. eta vs tors. theta energy: -84.845 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: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -993.966377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.966377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.166377 (E_RNA) where: Base-Base interactions energy: -627.973 where: short stacking energy: -276.392 Base-Backbone interact. energy: 4.105 local terms energy: -278.298059 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -56.063 flat angles C4'-P-C4' energy: -57.860 flat angles P-C4'-P energy: -40.862 tors. eta vs tors. theta energy: -77.793 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: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -972.448907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.448907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.848907 (E_RNA) where: Base-Base interactions energy: -587.694 where: short stacking energy: -260.552 Base-Backbone interact. energy: -0.010 local terms energy: -291.145112 where: bonds (distance) C4'-P energy: -47.977 bonds (distance) P-C4' energy: -53.361 flat angles C4'-P-C4' energy: -60.723 flat angles P-C4'-P energy: -46.787 tors. eta vs tors. theta energy: -82.297 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: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -921.563521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.563521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.963521 (E_RNA) where: Base-Base interactions energy: -552.354 where: short stacking energy: -255.127 Base-Backbone interact. energy: -0.636 local terms energy: -274.973786 where: bonds (distance) C4'-P energy: -52.373 bonds (distance) P-C4' energy: -53.277 flat angles C4'-P-C4' energy: -53.455 flat angles P-C4'-P energy: -43.959 tors. eta vs tors. theta energy: -71.910 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: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -859.378778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.378778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.778778 (E_RNA) where: Base-Base interactions energy: -520.068 where: short stacking energy: -234.981 Base-Backbone interact. energy: -0.476 local terms energy: -245.235248 where: bonds (distance) C4'-P energy: -35.354 bonds (distance) P-C4' energy: -50.380 flat angles C4'-P-C4' energy: -56.807 flat angles P-C4'-P energy: -35.000 tors. eta vs tors. theta energy: -67.694 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: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -790.472689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.472689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.672689 (E_RNA) where: Base-Base interactions energy: -457.760 where: short stacking energy: -213.929 Base-Backbone interact. energy: 1.563 local terms energy: -242.475181 where: bonds (distance) C4'-P energy: -51.023 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -57.652 flat angles P-C4'-P energy: -31.321 tors. eta vs tors. theta energy: -56.170 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: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -738.686299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.686299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.886299 (E_RNA) where: Base-Base interactions energy: -449.699 where: short stacking energy: -169.915 Base-Backbone interact. energy: -0.689 local terms energy: -196.498208 where: bonds (distance) C4'-P energy: -50.858 bonds (distance) P-C4' energy: -48.649 flat angles C4'-P-C4' energy: -42.491 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -29.692 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: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -619.400096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.400096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.400096 (E_RNA) where: Base-Base interactions energy: -321.771 where: short stacking energy: -170.979 Base-Backbone interact. energy: -0.469 local terms energy: -207.159976 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -49.898 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -43.381 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: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -639.073471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.073471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.673471 (E_RNA) where: Base-Base interactions energy: -362.199 where: short stacking energy: -163.754 Base-Backbone interact. energy: 0.506 local terms energy: -190.980051 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -47.879 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -39.092 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: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1069.729593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.729593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.729593 (E_RNA) where: Base-Base interactions energy: -665.592 where: short stacking energy: -295.582 Base-Backbone interact. energy: -1.294 local terms energy: -312.843698 where: bonds (distance) C4'-P energy: -53.827 bonds (distance) P-C4' energy: -58.132 flat angles C4'-P-C4' energy: -64.027 flat angles P-C4'-P energy: -43.568 tors. eta vs tors. theta energy: -93.289 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: 2, replica: 8 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1026.490785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.490785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.890785 (E_RNA) where: Base-Base interactions energy: -647.359 where: short stacking energy: -269.900 Base-Backbone interact. energy: -0.595 local terms energy: -284.936544 where: bonds (distance) C4'-P energy: -56.102 bonds (distance) P-C4' energy: -43.761 flat angles C4'-P-C4' energy: -58.339 flat angles P-C4'-P energy: -47.126 tors. eta vs tors. theta energy: -79.609 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: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1022.884988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.884988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.284988 (E_RNA) where: Base-Base interactions energy: -644.171 where: short stacking energy: -275.879 Base-Backbone interact. energy: -0.417 local terms energy: -284.696663 where: bonds (distance) C4'-P energy: -47.930 bonds (distance) P-C4' energy: -49.951 flat angles C4'-P-C4' energy: -62.558 flat angles P-C4'-P energy: -36.626 tors. eta vs tors. theta energy: -87.632 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: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -961.583648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.583648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.783648 (E_RNA) where: Base-Base interactions energy: -595.335 where: short stacking energy: -250.635 Base-Backbone interact. energy: -0.250 local terms energy: -274.198933 where: bonds (distance) C4'-P energy: -53.697 bonds (distance) P-C4' energy: -57.283 flat angles C4'-P-C4' energy: -57.624 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -72.062 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: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -914.957027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.957027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.357027 (E_RNA) where: Base-Base interactions energy: -566.548 where: short stacking energy: -230.562 Base-Backbone interact. energy: 1.959 local terms energy: -256.767703 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -53.417 flat angles C4'-P-C4' energy: -54.147 flat angles P-C4'-P energy: -36.174 tors. eta vs tors. theta energy: -67.419 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: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -864.767777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.767777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.967777 (E_RNA) where: Base-Base interactions energy: -520.273 where: short stacking energy: -238.827 Base-Backbone interact. energy: 0.867 local terms energy: -253.562197 where: bonds (distance) C4'-P energy: -41.074 bonds (distance) P-C4' energy: -53.889 flat angles C4'-P-C4' energy: -53.639 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -70.312 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: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -777.490558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.490558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.490558 (E_RNA) where: Base-Base interactions energy: -453.004 where: short stacking energy: -195.485 Base-Backbone interact. energy: -1.175 local terms energy: -233.311317 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -60.749 flat angles C4'-P-C4' energy: -46.606 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -55.880 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: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -699.988684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.988684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.188684 (E_RNA) where: Base-Base interactions energy: -380.548 where: short stacking energy: -154.170 Base-Backbone interact. energy: -1.218 local terms energy: -235.422966 where: bonds (distance) C4'-P energy: -55.063 bonds (distance) P-C4' energy: -50.986 flat angles C4'-P-C4' energy: -55.415 flat angles P-C4'-P energy: -34.815 tors. eta vs tors. theta energy: -39.145 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: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -585.797296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.797296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.197296 (E_RNA) where: Base-Base interactions energy: -315.354 where: short stacking energy: -141.693 Base-Backbone interact. energy: 1.474 local terms energy: -178.317193 where: bonds (distance) C4'-P energy: -45.544 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -49.670 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -22.993 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: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -633.968364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.968364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.168364 (E_RNA) where: Base-Base interactions energy: -355.288 where: short stacking energy: -162.506 Base-Backbone interact. energy: 1.456 local terms energy: -188.335971 where: bonds (distance) C4'-P energy: -35.858 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -47.964 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -33.270 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: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1053.099510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.099510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.499510 (E_RNA) where: Base-Base interactions energy: -646.189 where: short stacking energy: -293.726 Base-Backbone interact. energy: -0.970 local terms energy: -312.339652 where: bonds (distance) C4'-P energy: -59.875 bonds (distance) P-C4' energy: -60.337 flat angles C4'-P-C4' energy: -61.287 flat angles P-C4'-P energy: -43.982 tors. eta vs tors. theta energy: -86.859 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: 2, replica: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1017.915993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.915993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.115993 (E_RNA) where: Base-Base interactions energy: -636.650 where: short stacking energy: -288.794 Base-Backbone interact. energy: 0.300 local terms energy: -289.766909 where: bonds (distance) C4'-P energy: -48.917 bonds (distance) P-C4' energy: -58.903 flat angles C4'-P-C4' energy: -61.759 flat angles P-C4'-P energy: -37.213 tors. eta vs tors. theta energy: -82.975 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: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1018.296278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.296278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.496278 (E_RNA) where: Base-Base interactions energy: -648.789 where: short stacking energy: -292.269 Base-Backbone interact. energy: -0.633 local terms energy: -277.073618 where: bonds (distance) C4'-P energy: -50.587 bonds (distance) P-C4' energy: -45.872 flat angles C4'-P-C4' energy: -58.422 flat angles P-C4'-P energy: -36.556 tors. eta vs tors. theta energy: -85.637 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: 4, replica: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -976.354842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.354842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.754842 (E_RNA) where: Base-Base interactions energy: -611.350 where: short stacking energy: -270.016 Base-Backbone interact. energy: -0.946 local terms energy: -270.459035 where: bonds (distance) C4'-P energy: -51.538 bonds (distance) P-C4' energy: -51.032 flat angles C4'-P-C4' energy: -52.679 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -80.178 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: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -875.007120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.007120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.807120 (E_RNA) where: Base-Base interactions energy: -529.008 where: short stacking energy: -234.916 Base-Backbone interact. energy: -0.538 local terms energy: -257.261620 where: bonds (distance) C4'-P energy: -48.298 bonds (distance) P-C4' energy: -46.646 flat angles C4'-P-C4' energy: -56.805 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -71.097 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: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -860.283448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.283448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.683448 (E_RNA) where: Base-Base interactions energy: -512.298 where: short stacking energy: -229.498 Base-Backbone interact. energy: -1.296 local terms energy: -253.088972 where: bonds (distance) C4'-P energy: -54.753 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -54.897 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -65.703 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: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -734.264672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.264672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.664672 (E_RNA) where: Base-Base interactions energy: -415.485 where: short stacking energy: -166.588 Base-Backbone interact. energy: -0.618 local terms energy: -224.561539 where: bonds (distance) C4'-P energy: -52.197 bonds (distance) P-C4' energy: -43.262 flat angles C4'-P-C4' energy: -48.608 flat angles P-C4'-P energy: -33.027 tors. eta vs tors. theta energy: -47.468 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: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -689.417528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.417528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.017528 (E_RNA) where: Base-Base interactions energy: -399.025 where: short stacking energy: -179.074 Base-Backbone interact. energy: -0.063 local terms energy: -203.930164 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -47.127 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -36.268 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: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -699.120503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.120503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.320503 (E_RNA) where: Base-Base interactions energy: -392.940 where: short stacking energy: -173.797 Base-Backbone interact. energy: -2.836 local terms energy: -211.544211 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -46.051 flat angles C4'-P-C4' energy: -42.994 flat angles P-C4'-P energy: -37.549 tors. eta vs tors. theta energy: -44.021 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: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -572.236984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.236984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.236984 (E_RNA) where: Base-Base interactions energy: -291.764 where: short stacking energy: -131.358 Base-Backbone interact. energy: -2.105 local terms energy: -188.368050 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -47.795 flat angles C4'-P-C4' energy: -47.565 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -23.817 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: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1047.200626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.200626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.400626 (E_RNA) where: Base-Base interactions energy: -652.917 where: short stacking energy: -290.496 Base-Backbone interact. energy: -0.878 local terms energy: -301.605660 where: bonds (distance) C4'-P energy: -52.416 bonds (distance) P-C4' energy: -57.390 flat angles C4'-P-C4' energy: -65.885 flat angles P-C4'-P energy: -37.942 tors. eta vs tors. theta energy: -87.972 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: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1039.709341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.709341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.909341 (E_RNA) where: Base-Base interactions energy: -658.182 where: short stacking energy: -276.379 Base-Backbone interact. energy: -0.828 local terms energy: -288.899250 where: bonds (distance) C4'-P energy: -48.559 bonds (distance) P-C4' energy: -52.775 flat angles C4'-P-C4' energy: -63.314 flat angles P-C4'-P energy: -38.758 tors. eta vs tors. theta energy: -85.493 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: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1004.382180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.382180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.182180 (E_RNA) where: Base-Base interactions energy: -624.733 where: short stacking energy: -278.268 Base-Backbone interact. energy: -1.409 local terms energy: -290.040074 where: bonds (distance) C4'-P energy: -50.951 bonds (distance) P-C4' energy: -53.030 flat angles C4'-P-C4' energy: -61.436 flat angles P-C4'-P energy: -41.999 tors. eta vs tors. theta energy: -82.624 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: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -964.286278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.286278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.286278 (E_RNA) where: Base-Base interactions energy: -597.304 where: short stacking energy: -251.670 Base-Backbone interact. energy: -0.988 local terms energy: -275.993966 where: bonds (distance) C4'-P energy: -54.322 bonds (distance) P-C4' energy: -52.359 flat angles C4'-P-C4' energy: -61.915 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -73.958 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: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -894.133428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.133428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.333428 (E_RNA) where: Base-Base interactions energy: -553.103 where: short stacking energy: -253.353 Base-Backbone interact. energy: -0.144 local terms energy: -249.085910 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -49.077 flat angles C4'-P-C4' energy: -47.328 flat angles P-C4'-P energy: -38.773 tors. eta vs tors. theta energy: -75.666 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: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -911.204459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.204459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.204459 (E_RNA) where: Base-Base interactions energy: -573.203 where: short stacking energy: -238.518 Base-Backbone interact. energy: -0.208 local terms energy: -247.792964 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -45.699 flat angles C4'-P-C4' energy: -57.282 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -77.864 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: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -753.891714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.891714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.291714 (E_RNA) where: Base-Base interactions energy: -427.342 where: short stacking energy: -190.571 Base-Backbone interact. energy: 0.055 local terms energy: -233.004278 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -57.109 flat angles P-C4'-P energy: -33.618 tors. eta vs tors. theta energy: -60.585 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: 329 Temperature: 1.250000 Total energy: -739.349166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.349166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.349166 (E_RNA) where: Base-Base interactions energy: -441.139 where: short stacking energy: -186.073 Base-Backbone interact. energy: 0.623 local terms energy: -208.833290 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -48.162 flat angles C4'-P-C4' energy: -47.826 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -47.078 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: 329 Temperature: 1.300000 Total energy: -666.430510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.430510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.230510 (E_RNA) where: Base-Base interactions energy: -397.853 where: short stacking energy: -162.705 Base-Backbone interact. energy: -1.016 local terms energy: -179.360867 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -49.666 flat angles C4'-P-C4' energy: -45.418 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -27.753 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: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -564.950117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.950117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.950117 (E_RNA) where: Base-Base interactions energy: -293.440 where: short stacking energy: -127.991 Base-Backbone interact. energy: -2.135 local terms energy: -179.375727 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -53.705 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -23.472 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: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1048.749690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.749690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.149690 (E_RNA) where: Base-Base interactions energy: -658.835 where: short stacking energy: -284.602 Base-Backbone interact. energy: -1.025 local terms energy: -295.289122 where: bonds (distance) C4'-P energy: -53.543 bonds (distance) P-C4' energy: -54.656 flat angles C4'-P-C4' energy: -59.691 flat angles P-C4'-P energy: -45.134 tors. eta vs tors. theta energy: -82.265 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: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1030.567444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.567444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.767444 (E_RNA) where: Base-Base interactions energy: -641.549 where: short stacking energy: -281.764 Base-Backbone interact. energy: -1.253 local terms energy: -295.965189 where: bonds (distance) C4'-P energy: -58.353 bonds (distance) P-C4' energy: -51.698 flat angles C4'-P-C4' energy: -59.019 flat angles P-C4'-P energy: -40.849 tors. eta vs tors. theta energy: -86.047 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: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1000.340448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.340448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.540448 (E_RNA) where: Base-Base interactions energy: -616.024 where: short stacking energy: -259.454 Base-Backbone interact. energy: -0.161 local terms energy: -292.355810 where: bonds (distance) C4'-P energy: -64.283 bonds (distance) P-C4' energy: -53.749 flat angles C4'-P-C4' energy: -59.515 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -82.027 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: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -963.835762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.835762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.235762 (E_RNA) where: Base-Base interactions energy: -592.338 where: short stacking energy: -273.482 Base-Backbone interact. energy: 0.612 local terms energy: -278.510282 where: bonds (distance) C4'-P energy: -49.051 bonds (distance) P-C4' energy: -56.456 flat angles C4'-P-C4' energy: -54.392 flat angles P-C4'-P energy: -38.942 tors. eta vs tors. theta energy: -79.669 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: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -904.614490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.614490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.014490 (E_RNA) where: Base-Base interactions energy: -551.630 where: short stacking energy: -214.591 Base-Backbone interact. energy: -1.019 local terms energy: -258.365867 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -55.850 flat angles C4'-P-C4' energy: -57.694 flat angles P-C4'-P energy: -40.553 tors. eta vs tors. theta energy: -62.855 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: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -901.689434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.689434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.089434 (E_RNA) where: Base-Base interactions energy: -557.437 where: short stacking energy: -248.477 Base-Backbone interact. energy: 0.919 local terms energy: -251.571155 where: bonds (distance) C4'-P energy: -50.235 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -49.628 flat angles P-C4'-P energy: -37.738 tors. eta vs tors. theta energy: -64.299 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: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -747.708939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.708939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.908939 (E_RNA) where: Base-Base interactions energy: -449.926 where: short stacking energy: -194.235 Base-Backbone interact. energy: 1.425 local terms energy: -207.408167 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -47.232 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -54.292 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: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -750.606526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.606526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.806526 (E_RNA) where: Base-Base interactions energy: -458.978 where: short stacking energy: -195.199 Base-Backbone interact. energy: -1.525 local terms energy: -198.303733 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -47.678 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -45.686 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: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -645.171569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.171569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.171569 (E_RNA) where: Base-Base interactions energy: -383.030 where: short stacking energy: -159.975 Base-Backbone interact. energy: 4.406 local terms energy: -185.548035 where: bonds (distance) C4'-P energy: -41.788 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -46.307 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -31.503 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: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -613.080626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.080626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.080626 (E_RNA) where: Base-Base interactions energy: -323.991 where: short stacking energy: -145.966 Base-Backbone interact. energy: 1.202 local terms energy: -200.291768 where: bonds (distance) C4'-P energy: -47.089 bonds (distance) P-C4' energy: -57.805 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -32.914 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: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1050.850116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.850116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.250116 (E_RNA) where: Base-Base interactions energy: -664.468 where: short stacking energy: -278.675 Base-Backbone interact. energy: -0.348 local terms energy: -292.433789 where: bonds (distance) C4'-P energy: -48.454 bonds (distance) P-C4' energy: -54.439 flat angles C4'-P-C4' energy: -61.895 flat angles P-C4'-P energy: -44.282 tors. eta vs tors. theta energy: -83.363 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: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1026.352740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.352740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.752740 (E_RNA) where: Base-Base interactions energy: -628.256 where: short stacking energy: -270.727 Base-Backbone interact. energy: 0.309 local terms energy: -304.806027 where: bonds (distance) C4'-P energy: -51.100 bonds (distance) P-C4' energy: -58.607 flat angles C4'-P-C4' energy: -65.678 flat angles P-C4'-P energy: -44.778 tors. eta vs tors. theta energy: -84.643 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: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1015.873473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.873473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.273473 (E_RNA) where: Base-Base interactions energy: -625.581 where: short stacking energy: -275.135 Base-Backbone interact. energy: -0.606 local terms energy: -296.086460 where: bonds (distance) C4'-P energy: -56.033 bonds (distance) P-C4' energy: -47.156 flat angles C4'-P-C4' energy: -62.844 flat angles P-C4'-P energy: -40.159 tors. eta vs tors. theta energy: -89.894 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: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -956.588230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.588230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.988230 (E_RNA) where: Base-Base interactions energy: -589.070 where: short stacking energy: -267.976 Base-Backbone interact. energy: -0.046 local terms energy: -273.872162 where: bonds (distance) C4'-P energy: -54.610 bonds (distance) P-C4' energy: -51.450 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -80.066 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: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -908.222117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.222117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.422117 (E_RNA) where: Base-Base interactions energy: -558.077 where: short stacking energy: -233.779 Base-Backbone interact. energy: 2.835 local terms energy: -261.180227 where: bonds (distance) C4'-P energy: -61.042 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -53.856 flat angles P-C4'-P energy: -39.209 tors. eta vs tors. theta energy: -63.983 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: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -856.372301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.372301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.172301 (E_RNA) where: Base-Base interactions energy: -520.755 where: short stacking energy: -224.615 Base-Backbone interact. energy: -0.452 local terms energy: -246.964698 where: bonds (distance) C4'-P energy: -37.040 bonds (distance) P-C4' energy: -52.447 flat angles C4'-P-C4' energy: -60.682 flat angles P-C4'-P energy: -37.585 tors. eta vs tors. theta energy: -59.211 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: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -754.767930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.767930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.167930 (E_RNA) where: Base-Base interactions energy: -429.218 where: short stacking energy: -201.569 Base-Backbone interact. energy: -1.607 local terms energy: -230.343488 where: bonds (distance) C4'-P energy: -41.961 bonds (distance) P-C4' energy: -49.732 flat angles C4'-P-C4' energy: -49.629 flat angles P-C4'-P energy: -41.383 tors. eta vs tors. theta energy: -47.639 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: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -686.017413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.017413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.017413 (E_RNA) where: Base-Base interactions energy: -407.798 where: short stacking energy: -190.064 Base-Backbone interact. energy: -1.129 local terms energy: -187.090367 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -47.221 flat angles C4'-P-C4' energy: -46.385 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -38.969 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: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -745.441771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.441771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.641771 (E_RNA) where: Base-Base interactions energy: -444.203 where: short stacking energy: -181.240 Base-Backbone interact. energy: -0.944 local terms energy: -208.494950 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -51.419 flat angles C4'-P-C4' energy: -45.860 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -45.520 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: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -598.616859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.616859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.816859 (E_RNA) where: Base-Base interactions energy: -325.231 where: short stacking energy: -138.198 Base-Backbone interact. energy: 2.997 local terms energy: -184.582078 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -48.292 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -25.857 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: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1038.563463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.563463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.763463 (E_RNA) where: Base-Base interactions energy: -638.787 where: short stacking energy: -285.351 Base-Backbone interact. energy: -0.146 local terms energy: -307.830373 where: bonds (distance) C4'-P energy: -60.201 bonds (distance) P-C4' energy: -53.165 flat angles C4'-P-C4' energy: -57.180 flat angles P-C4'-P energy: -45.587 tors. eta vs tors. theta energy: -91.698 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: 2, replica: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1045.542057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.542057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.942057 (E_RNA) where: Base-Base interactions energy: -649.834 where: short stacking energy: -277.748 Base-Backbone interact. energy: -0.187 local terms energy: -301.921684 where: bonds (distance) C4'-P energy: -60.517 bonds (distance) P-C4' energy: -54.001 flat angles C4'-P-C4' energy: -59.840 flat angles P-C4'-P energy: -41.261 tors. eta vs tors. theta energy: -86.302 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: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -993.096145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.096145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.496145 (E_RNA) where: Base-Base interactions energy: -617.172 where: short stacking energy: -269.980 Base-Backbone interact. energy: -0.183 local terms energy: -282.141448 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -47.485 flat angles C4'-P-C4' energy: -57.879 flat angles P-C4'-P energy: -48.024 tors. eta vs tors. theta energy: -83.877 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: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -956.640996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.640996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.040996 (E_RNA) where: Base-Base interactions energy: -590.951 where: short stacking energy: -266.741 Base-Backbone interact. energy: -0.129 local terms energy: -271.961179 where: bonds (distance) C4'-P energy: -53.000 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -58.379 flat angles P-C4'-P energy: -38.212 tors. eta vs tors. theta energy: -77.286 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: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -932.430970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.430970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.830970 (E_RNA) where: Base-Base interactions energy: -579.927 where: short stacking energy: -241.105 Base-Backbone interact. energy: -0.662 local terms energy: -258.241592 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -52.633 flat angles C4'-P-C4' energy: -54.076 flat angles P-C4'-P energy: -44.024 tors. eta vs tors. theta energy: -61.321 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: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -873.308526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.308526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.508526 (E_RNA) where: Base-Base interactions energy: -529.671 where: short stacking energy: -228.723 Base-Backbone interact. energy: 0.137 local terms energy: -251.975326 where: bonds (distance) C4'-P energy: -47.346 bonds (distance) P-C4' energy: -52.517 flat angles C4'-P-C4' energy: -55.581 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -68.382 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: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -733.241588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.241588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.241588 (E_RNA) where: Base-Base interactions energy: -428.227 where: short stacking energy: -191.412 Base-Backbone interact. energy: -1.504 local terms energy: -213.510837 where: bonds (distance) C4'-P energy: -46.073 bonds (distance) P-C4' energy: -37.537 flat angles C4'-P-C4' energy: -51.892 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -49.210 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: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -744.679264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.679264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.679264 (E_RNA) where: Base-Base interactions energy: -438.074 where: short stacking energy: -194.799 Base-Backbone interact. energy: 0.431 local terms energy: -217.036118 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -45.622 flat angles C4'-P-C4' energy: -44.726 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -53.951 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: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -719.638397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.638397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.438397 (E_RNA) where: Base-Base interactions energy: -405.593 where: short stacking energy: -175.251 Base-Backbone interact. energy: -0.801 local terms energy: -225.044983 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -48.212 flat angles C4'-P-C4' energy: -51.120 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -46.460 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: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -586.370619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.370619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.770619 (E_RNA) where: Base-Base interactions energy: -316.196 where: short stacking energy: -139.270 Base-Backbone interact. energy: -1.299 local terms energy: -175.274921 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -51.459 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -22.477 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: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1047.208956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.208956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.608956 (E_RNA) where: Base-Base interactions energy: -656.600 where: short stacking energy: -297.353 Base-Backbone interact. energy: 0.934 local terms energy: -297.942194 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -60.879 flat angles C4'-P-C4' energy: -61.941 flat angles P-C4'-P energy: -45.476 tors. eta vs tors. theta energy: -85.773 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: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1036.482001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.482001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.882001 (E_RNA) where: Base-Base interactions energy: -652.591 where: short stacking energy: -267.022 Base-Backbone interact. energy: -1.443 local terms energy: -288.847095 where: bonds (distance) C4'-P energy: -56.054 bonds (distance) P-C4' energy: -55.757 flat angles C4'-P-C4' energy: -58.226 flat angles P-C4'-P energy: -39.551 tors. eta vs tors. theta energy: -79.260 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: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -982.406966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.406966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.806966 (E_RNA) where: Base-Base interactions energy: -601.873 where: short stacking energy: -272.477 Base-Backbone interact. energy: -0.180 local terms energy: -286.754187 where: bonds (distance) C4'-P energy: -45.001 bonds (distance) P-C4' energy: -57.368 flat angles C4'-P-C4' energy: -58.897 flat angles P-C4'-P energy: -43.215 tors. eta vs tors. theta energy: -82.272 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: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -944.886614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.886614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.286614 (E_RNA) where: Base-Base interactions energy: -582.720 where: short stacking energy: -251.067 Base-Backbone interact. energy: -0.515 local terms energy: -268.051139 where: bonds (distance) C4'-P energy: -50.360 bonds (distance) P-C4' energy: -49.311 flat angles C4'-P-C4' energy: -55.700 flat angles P-C4'-P energy: -39.793 tors. eta vs tors. theta energy: -72.887 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: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -914.863316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.863316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.063316 (E_RNA) where: Base-Base interactions energy: -564.680 where: short stacking energy: -228.928 Base-Backbone interact. energy: -1.273 local terms energy: -257.110298 where: bonds (distance) C4'-P energy: -61.247 bonds (distance) P-C4' energy: -57.624 flat angles C4'-P-C4' energy: -45.264 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -64.148 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: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -895.101775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.101775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.901775 (E_RNA) where: Base-Base interactions energy: -568.232 where: short stacking energy: -227.701 Base-Backbone interact. energy: 0.487 local terms energy: -239.156881 where: bonds (distance) C4'-P energy: -55.063 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -60.070 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: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -749.445390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.445390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.045390 (E_RNA) where: Base-Base interactions energy: -429.322 where: short stacking energy: -182.962 Base-Backbone interact. energy: -0.043 local terms energy: -233.680328 where: bonds (distance) C4'-P energy: -46.758 bonds (distance) P-C4' energy: -57.664 flat angles C4'-P-C4' energy: -50.397 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -50.791 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: 333 Temperature: 1.250000 Total energy: -737.148308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.148308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.748308 (E_RNA) where: Base-Base interactions energy: -433.993 where: short stacking energy: -176.171 Base-Backbone interact. energy: -1.482 local terms energy: -215.273354 where: bonds (distance) C4'-P energy: -44.672 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -49.938 flat angles P-C4'-P energy: -36.047 tors. eta vs tors. theta energy: -41.752 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: 333 Temperature: 1.300000 Total energy: -709.846560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.846560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.046560 (E_RNA) where: Base-Base interactions energy: -400.535 where: short stacking energy: -171.850 Base-Backbone interact. energy: 0.535 local terms energy: -218.046172 where: bonds (distance) C4'-P energy: -52.480 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -50.227 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -36.207 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: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -610.812180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.812180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.012180 (E_RNA) where: Base-Base interactions energy: -329.252 where: short stacking energy: -133.440 Base-Backbone interact. energy: -0.790 local terms energy: -188.970404 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -47.507 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -29.148 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: 1, replica: 3 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1043.431897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.431897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.831897 (E_RNA) where: Base-Base interactions energy: -664.863 where: short stacking energy: -289.003 Base-Backbone interact. energy: -1.060 local terms energy: -283.909298 where: bonds (distance) C4'-P energy: -51.094 bonds (distance) P-C4' energy: -48.457 flat angles C4'-P-C4' energy: -56.798 flat angles P-C4'-P energy: -43.414 tors. eta vs tors. theta energy: -84.147 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: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1029.231591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.231591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.631591 (E_RNA) where: Base-Base interactions energy: -636.772 where: short stacking energy: -260.256 Base-Backbone interact. energy: -1.279 local terms energy: -297.579818 where: bonds (distance) C4'-P energy: -50.574 bonds (distance) P-C4' energy: -54.429 flat angles C4'-P-C4' energy: -62.694 flat angles P-C4'-P energy: -44.678 tors. eta vs tors. theta energy: -85.205 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: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -996.740091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.740091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.740091 (E_RNA) where: Base-Base interactions energy: -619.056 where: short stacking energy: -271.275 Base-Backbone interact. energy: -0.389 local terms energy: -287.295600 where: bonds (distance) C4'-P energy: -56.642 bonds (distance) P-C4' energy: -47.137 flat angles C4'-P-C4' energy: -57.702 flat angles P-C4'-P energy: -42.472 tors. eta vs tors. theta energy: -83.342 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: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -947.195820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.195820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.395820 (E_RNA) where: Base-Base interactions energy: -578.877 where: short stacking energy: -260.321 Base-Backbone interact. energy: -1.615 local terms energy: -274.904014 where: bonds (distance) C4'-P energy: -38.945 bonds (distance) P-C4' energy: -51.902 flat angles C4'-P-C4' energy: -61.910 flat angles P-C4'-P energy: -40.133 tors. eta vs tors. theta energy: -82.014 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: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -909.247633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.247633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.247633 (E_RNA) where: Base-Base interactions energy: -557.754 where: short stacking energy: -240.799 Base-Backbone interact. energy: 3.623 local terms energy: -265.117253 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -51.098 flat angles C4'-P-C4' energy: -64.197 flat angles P-C4'-P energy: -37.005 tors. eta vs tors. theta energy: -71.122 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: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -930.217879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.217879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.417879 (E_RNA) where: Base-Base interactions energy: -585.320 where: short stacking energy: -257.189 Base-Backbone interact. energy: -0.890 local terms energy: -252.208476 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -55.487 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -77.008 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: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -741.772705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.772705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.372705 (E_RNA) where: Base-Base interactions energy: -440.898 where: short stacking energy: -185.930 Base-Backbone interact. energy: 4.886 local terms energy: -219.361180 where: bonds (distance) C4'-P energy: -53.072 bonds (distance) P-C4' energy: -38.468 flat angles C4'-P-C4' energy: -51.453 flat angles P-C4'-P energy: -34.306 tors. eta vs tors. theta energy: -42.062 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: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -739.467922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.467922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.867922 (E_RNA) where: Base-Base interactions energy: -424.060 where: short stacking energy: -189.596 Base-Backbone interact. energy: -1.466 local terms energy: -220.342112 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -42.290 flat angles C4'-P-C4' energy: -48.700 flat angles P-C4'-P energy: -33.688 tors. eta vs tors. theta energy: -52.250 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: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -599.803480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.803480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.203480 (E_RNA) where: Base-Base interactions energy: -318.642 where: short stacking energy: -139.912 Base-Backbone interact. energy: 0.259 local terms energy: -187.819637 where: bonds (distance) C4'-P energy: -44.957 bonds (distance) P-C4' energy: -51.626 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -25.508 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: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -699.838899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.838899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.038899 (E_RNA) where: Base-Base interactions energy: -388.350 where: short stacking energy: -169.991 Base-Backbone interact. energy: 1.125 local terms energy: -220.814373 where: bonds (distance) C4'-P energy: -51.287 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -44.476 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -54.166 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: 1, replica: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1045.341740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.341740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.341740 (E_RNA) where: Base-Base interactions energy: -647.178 where: short stacking energy: -279.117 Base-Backbone interact. energy: -0.361 local terms energy: -307.803243 where: bonds (distance) C4'-P energy: -58.146 bonds (distance) P-C4' energy: -55.530 flat angles C4'-P-C4' energy: -63.379 flat angles P-C4'-P energy: -48.839 tors. eta vs tors. theta energy: -81.909 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: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1021.876624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.876624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.276624 (E_RNA) where: Base-Base interactions energy: -649.516 where: short stacking energy: -283.985 Base-Backbone interact. energy: -0.456 local terms energy: -278.304105 where: bonds (distance) C4'-P energy: -51.933 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -60.990 flat angles P-C4'-P energy: -34.679 tors. eta vs tors. theta energy: -89.221 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: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1000.079991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.079991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.479991 (E_RNA) where: Base-Base interactions energy: -621.303 where: short stacking energy: -286.756 Base-Backbone interact. energy: -0.612 local terms energy: -284.565589 where: bonds (distance) C4'-P energy: -49.458 bonds (distance) P-C4' energy: -47.269 flat angles C4'-P-C4' energy: -59.303 flat angles P-C4'-P energy: -42.916 tors. eta vs tors. theta energy: -85.619 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: 4, replica: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -951.791616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.791616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.191616 (E_RNA) where: Base-Base interactions energy: -572.835 where: short stacking energy: -249.361 Base-Backbone interact. energy: -0.724 local terms energy: -284.633291 where: bonds (distance) C4'-P energy: -53.796 bonds (distance) P-C4' energy: -57.757 flat angles C4'-P-C4' energy: -58.502 flat angles P-C4'-P energy: -42.246 tors. eta vs tors. theta energy: -72.333 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: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -930.676002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.676002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.076002 (E_RNA) where: Base-Base interactions energy: -575.912 where: short stacking energy: -264.597 Base-Backbone interact. energy: -0.365 local terms energy: -260.798965 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -54.930 flat angles C4'-P-C4' energy: -52.042 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -83.213 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: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -895.405450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.405450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.605450 (E_RNA) where: Base-Base interactions energy: -562.864 where: short stacking energy: -225.348 Base-Backbone interact. energy: -1.086 local terms energy: -239.655298 where: bonds (distance) C4'-P energy: -53.361 bonds (distance) P-C4' energy: -35.192 flat angles C4'-P-C4' energy: -48.883 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -69.980 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: 7, replica: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -752.323617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.323617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.523617 (E_RNA) where: Base-Base interactions energy: -438.245 where: short stacking energy: -183.349 Base-Backbone interact. energy: -0.830 local terms energy: -221.448073 where: bonds (distance) C4'-P energy: -51.118 bonds (distance) P-C4' energy: -40.454 flat angles C4'-P-C4' energy: -55.395 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -42.925 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: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -724.644444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.644444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.044444 (E_RNA) where: Base-Base interactions energy: -421.617 where: short stacking energy: -181.396 Base-Backbone interact. energy: 1.565 local terms energy: -210.992569 where: bonds (distance) C4'-P energy: -46.058 bonds (distance) P-C4' energy: -46.798 flat angles C4'-P-C4' energy: -49.482 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -45.527 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: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -622.821792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.821792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.021792 (E_RNA) where: Base-Base interactions energy: -351.075 where: short stacking energy: -167.142 Base-Backbone interact. energy: -0.891 local terms energy: -179.055970 where: bonds (distance) C4'-P energy: -49.693 bonds (distance) P-C4' energy: -35.410 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -32.823 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: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -674.278501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.278501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.278501 (E_RNA) where: Base-Base interactions energy: -388.733 where: short stacking energy: -165.288 Base-Backbone interact. energy: -0.637 local terms energy: -194.908731 where: bonds (distance) C4'-P energy: -39.232 bonds (distance) P-C4' energy: -47.706 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -48.267 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: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1057.376287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.376287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.776287 (E_RNA) where: Base-Base interactions energy: -653.801 where: short stacking energy: -281.341 Base-Backbone interact. energy: -1.727 local terms energy: -308.248627 where: bonds (distance) C4'-P energy: -51.917 bonds (distance) P-C4' energy: -55.162 flat angles C4'-P-C4' energy: -63.875 flat angles P-C4'-P energy: -45.662 tors. eta vs tors. theta energy: -91.632 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: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1018.563784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.563784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.963784 (E_RNA) where: Base-Base interactions energy: -649.559 where: short stacking energy: -280.610 Base-Backbone interact. energy: -0.341 local terms energy: -275.063587 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -60.718 flat angles P-C4'-P energy: -50.436 tors. eta vs tors. theta energy: -82.248 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: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -996.908420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.908420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.308420 (E_RNA) where: Base-Base interactions energy: -626.915 where: short stacking energy: -278.790 Base-Backbone interact. energy: -0.450 local terms energy: -275.943888 where: bonds (distance) C4'-P energy: -41.961 bonds (distance) P-C4' energy: -52.338 flat angles C4'-P-C4' energy: -60.979 flat angles P-C4'-P energy: -41.920 tors. eta vs tors. theta energy: -78.746 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: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -952.477736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.477736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.877736 (E_RNA) where: Base-Base interactions energy: -597.416 where: short stacking energy: -256.456 Base-Backbone interact. energy: -2.067 local terms energy: -259.394847 where: bonds (distance) C4'-P energy: -49.295 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -57.806 flat angles P-C4'-P energy: -34.661 tors. eta vs tors. theta energy: -75.327 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: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -939.703665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.703665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.903665 (E_RNA) where: Base-Base interactions energy: -596.919 where: short stacking energy: -236.786 Base-Backbone interact. energy: -0.600 local terms energy: -250.384058 where: bonds (distance) C4'-P energy: -43.976 bonds (distance) P-C4' energy: -48.717 flat angles C4'-P-C4' energy: -47.166 flat angles P-C4'-P energy: -36.456 tors. eta vs tors. theta energy: -74.069 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: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -913.905511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.905511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.305511 (E_RNA) where: Base-Base interactions energy: -564.813 where: short stacking energy: -243.227 Base-Backbone interact. energy: 0.961 local terms energy: -256.453227 where: bonds (distance) C4'-P energy: -47.936 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -58.132 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -72.659 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: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -747.557312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.557312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.557312 (E_RNA) where: Base-Base interactions energy: -440.724 where: short stacking energy: -203.126 Base-Backbone interact. energy: -0.865 local terms energy: -215.969230 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -55.600 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -53.884 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: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -738.025204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.025204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.825204 (E_RNA) where: Base-Base interactions energy: -430.374 where: short stacking energy: -174.418 Base-Backbone interact. energy: -2.500 local terms energy: -216.952073 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -51.740 flat angles C4'-P-C4' energy: -53.283 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -39.455 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: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -695.621857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.621857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.021857 (E_RNA) where: Base-Base interactions energy: -397.925 where: short stacking energy: -167.709 Base-Backbone interact. energy: -0.143 local terms energy: -203.953544 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -50.068 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -44.602 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: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -611.612848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.612848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.612848 (E_RNA) where: Base-Base interactions energy: -337.027 where: short stacking energy: -153.438 Base-Backbone interact. energy: -0.876 local terms energy: -183.709661 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -41.347 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: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1037.270704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.270704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.270704 (E_RNA) where: Base-Base interactions energy: -638.893 where: short stacking energy: -284.523 Base-Backbone interact. energy: -1.348 local terms energy: -307.029922 where: bonds (distance) C4'-P energy: -56.253 bonds (distance) P-C4' energy: -57.652 flat angles C4'-P-C4' energy: -60.688 flat angles P-C4'-P energy: -47.207 tors. eta vs tors. theta energy: -85.229 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: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1003.098885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.098885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.498885 (E_RNA) where: Base-Base interactions energy: -623.505 where: short stacking energy: -266.224 Base-Backbone interact. energy: -1.265 local terms energy: -284.728889 where: bonds (distance) C4'-P energy: -54.908 bonds (distance) P-C4' energy: -52.100 flat angles C4'-P-C4' energy: -63.734 flat angles P-C4'-P energy: -37.352 tors. eta vs tors. theta energy: -76.634 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: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1007.423787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.423787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.823787 (E_RNA) where: Base-Base interactions energy: -638.557 where: short stacking energy: -277.031 Base-Backbone interact. energy: -0.684 local terms energy: -274.583420 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -62.825 flat angles C4'-P-C4' energy: -49.693 flat angles P-C4'-P energy: -33.100 tors. eta vs tors. theta energy: -87.097 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: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -956.423692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.423692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.823692 (E_RNA) where: Base-Base interactions energy: -584.764 where: short stacking energy: -262.403 Base-Backbone interact. energy: -0.648 local terms energy: -277.411194 where: bonds (distance) C4'-P energy: -51.860 bonds (distance) P-C4' energy: -52.468 flat angles C4'-P-C4' energy: -57.182 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -82.025 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: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -940.571190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.571190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.571190 (E_RNA) where: Base-Base interactions energy: -583.030 where: short stacking energy: -257.983 Base-Backbone interact. energy: 1.129 local terms energy: -268.669504 where: bonds (distance) C4'-P energy: -46.112 bonds (distance) P-C4' energy: -54.923 flat angles C4'-P-C4' energy: -58.061 flat angles P-C4'-P energy: -37.884 tors. eta vs tors. theta energy: -71.689 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: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -904.369467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.369467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.569467 (E_RNA) where: Base-Base interactions energy: -554.476 where: short stacking energy: -237.792 Base-Backbone interact. energy: -0.542 local terms energy: -257.551784 where: bonds (distance) C4'-P energy: -52.402 bonds (distance) P-C4' energy: -45.915 flat angles C4'-P-C4' energy: -55.126 flat angles P-C4'-P energy: -40.201 tors. eta vs tors. theta energy: -63.907 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: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -791.322169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.322169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.122169 (E_RNA) where: Base-Base interactions energy: -477.093 where: short stacking energy: -212.217 Base-Backbone interact. energy: -0.888 local terms energy: -225.141456 where: bonds (distance) C4'-P energy: -40.855 bonds (distance) P-C4' energy: -46.466 flat angles C4'-P-C4' energy: -49.990 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -57.992 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: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -738.863005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.863005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.663005 (E_RNA) where: Base-Base interactions energy: -451.922 where: short stacking energy: -169.331 Base-Backbone interact. energy: 0.937 local terms energy: -199.678547 where: bonds (distance) C4'-P energy: -46.359 bonds (distance) P-C4' energy: -49.920 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -32.737 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: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -693.668084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.668084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.468084 (E_RNA) where: Base-Base interactions energy: -397.236 where: short stacking energy: -169.612 Base-Backbone interact. energy: -0.828 local terms energy: -207.404575 where: bonds (distance) C4'-P energy: -34.527 bonds (distance) P-C4' energy: -51.742 flat angles C4'-P-C4' energy: -50.329 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -40.084 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: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -585.947848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.947848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.147848 (E_RNA) where: Base-Base interactions energy: -301.370 where: short stacking energy: -139.381 Base-Backbone interact. energy: -1.049 local terms energy: -191.728843 where: bonds (distance) C4'-P energy: -54.543 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -32.312 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: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1056.449328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.449328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.649328 (E_RNA) where: Base-Base interactions energy: -666.276 where: short stacking energy: -291.552 Base-Backbone interact. energy: -0.056 local terms energy: -298.317932 where: bonds (distance) C4'-P energy: -54.987 bonds (distance) P-C4' energy: -52.642 flat angles C4'-P-C4' energy: -61.853 flat angles P-C4'-P energy: -40.712 tors. eta vs tors. theta energy: -88.125 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: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1010.725519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.725519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.125519 (E_RNA) where: Base-Base interactions energy: -644.375 where: short stacking energy: -278.752 Base-Backbone interact. energy: -0.872 local terms energy: -271.878538 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -53.681 flat angles C4'-P-C4' energy: -59.146 flat angles P-C4'-P energy: -37.254 tors. eta vs tors. theta energy: -81.129 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: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1012.103039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.103039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.503039 (E_RNA) where: Base-Base interactions energy: -619.482 where: short stacking energy: -269.242 Base-Backbone interact. energy: -0.789 local terms energy: -298.231836 where: bonds (distance) C4'-P energy: -48.239 bonds (distance) P-C4' energy: -52.170 flat angles C4'-P-C4' energy: -66.373 flat angles P-C4'-P energy: -43.497 tors. eta vs tors. theta energy: -87.953 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: 4, replica: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -930.877639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.877639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.077639 (E_RNA) where: Base-Base interactions energy: -555.563 where: short stacking energy: -246.687 Base-Backbone interact. energy: -1.310 local terms energy: -282.204290 where: bonds (distance) C4'-P energy: -51.230 bonds (distance) P-C4' energy: -62.238 flat angles C4'-P-C4' energy: -56.337 flat angles P-C4'-P energy: -35.069 tors. eta vs tors. theta energy: -77.331 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: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -973.745018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.745018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.145018 (E_RNA) where: Base-Base interactions energy: -606.889 where: short stacking energy: -267.119 Base-Backbone interact. energy: 1.445 local terms energy: -274.701132 where: bonds (distance) C4'-P energy: -49.216 bonds (distance) P-C4' energy: -52.488 flat angles C4'-P-C4' energy: -62.664 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -78.718 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: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -915.125356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.125356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.125356 (E_RNA) where: Base-Base interactions energy: -574.686 where: short stacking energy: -233.701 Base-Backbone interact. energy: 1.659 local terms energy: -252.098817 where: bonds (distance) C4'-P energy: -54.358 bonds (distance) P-C4' energy: -36.485 flat angles C4'-P-C4' energy: -53.832 flat angles P-C4'-P energy: -37.762 tors. eta vs tors. theta energy: -69.661 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: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -741.259172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.259172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.259172 (E_RNA) where: Base-Base interactions energy: -422.457 where: short stacking energy: -165.609 Base-Backbone interact. energy: 6.009 local terms energy: -234.811711 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -62.227 flat angles C4'-P-C4' energy: -51.939 flat angles P-C4'-P energy: -36.670 tors. eta vs tors. theta energy: -39.445 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: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -778.277909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.277909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.677909 (E_RNA) where: Base-Base interactions energy: -462.844 where: short stacking energy: -194.230 Base-Backbone interact. energy: 0.309 local terms energy: -222.143085 where: bonds (distance) C4'-P energy: -42.703 bonds (distance) P-C4' energy: -50.883 flat angles C4'-P-C4' energy: -54.192 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -51.693 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: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -716.738210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.738210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.138210 (E_RNA) where: Base-Base interactions energy: -430.242 where: short stacking energy: -174.225 Base-Backbone interact. energy: 0.951 local terms energy: -193.847269 where: bonds (distance) C4'-P energy: -47.726 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -34.871 tors. eta vs tors. theta energy: -36.919 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: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -567.991753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.991753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.991753 (E_RNA) where: Base-Base interactions energy: -288.420 where: short stacking energy: -128.794 Base-Backbone interact. energy: -0.210 local terms energy: -189.361240 where: bonds (distance) C4'-P energy: -44.344 bonds (distance) P-C4' energy: -49.399 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -19.122 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: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1048.750191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.750191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.150191 (E_RNA) where: Base-Base interactions energy: -644.407 where: short stacking energy: -286.531 Base-Backbone interact. energy: -0.312 local terms energy: -310.431174 where: bonds (distance) C4'-P energy: -63.788 bonds (distance) P-C4' energy: -49.178 flat angles C4'-P-C4' energy: -67.402 flat angles P-C4'-P energy: -38.873 tors. eta vs tors. theta energy: -91.190 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: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1059.362424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.362424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.362424 (E_RNA) where: Base-Base interactions energy: -668.908 where: short stacking energy: -279.215 Base-Backbone interact. energy: -1.659 local terms energy: -298.795238 where: bonds (distance) C4'-P energy: -51.326 bonds (distance) P-C4' energy: -57.941 flat angles C4'-P-C4' energy: -60.810 flat angles P-C4'-P energy: -41.551 tors. eta vs tors. theta energy: -87.167 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: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1013.365911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.365911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.365911 (E_RNA) where: Base-Base interactions energy: -640.777 where: short stacking energy: -289.249 Base-Backbone interact. energy: -0.544 local terms energy: -282.044172 where: bonds (distance) C4'-P energy: -46.929 bonds (distance) P-C4' energy: -52.578 flat angles C4'-P-C4' energy: -56.232 flat angles P-C4'-P energy: -39.068 tors. eta vs tors. theta energy: -87.237 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: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -984.992761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.992761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.192761 (E_RNA) where: Base-Base interactions energy: -611.467 where: short stacking energy: -276.908 Base-Backbone interact. energy: 2.921 local terms energy: -284.647110 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -51.138 flat angles C4'-P-C4' energy: -63.516 flat angles P-C4'-P energy: -47.214 tors. eta vs tors. theta energy: -79.021 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: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -936.912011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.912011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.312011 (E_RNA) where: Base-Base interactions energy: -578.038 where: short stacking energy: -254.660 Base-Backbone interact. energy: -0.542 local terms energy: -264.732592 where: bonds (distance) C4'-P energy: -55.470 bonds (distance) P-C4' energy: -47.533 flat angles C4'-P-C4' energy: -54.034 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: -73.304 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: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -908.972165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.972165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.372165 (E_RNA) where: Base-Base interactions energy: -560.156 where: short stacking energy: -228.266 Base-Backbone interact. energy: -0.084 local terms energy: -255.132056 where: bonds (distance) C4'-P energy: -42.608 bonds (distance) P-C4' energy: -50.785 flat angles C4'-P-C4' energy: -58.917 flat angles P-C4'-P energy: -38.077 tors. eta vs tors. theta energy: -64.745 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: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -743.642344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.642344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.442344 (E_RNA) where: Base-Base interactions energy: -440.131 where: short stacking energy: -178.593 Base-Backbone interact. energy: 2.540 local terms energy: -217.851019 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -50.838 flat angles C4'-P-C4' energy: -50.144 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -40.420 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: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -760.978381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.978381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.178381 (E_RNA) where: Base-Base interactions energy: -461.117 where: short stacking energy: -192.070 Base-Backbone interact. energy: 2.407 local terms energy: -210.468020 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -44.729 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -54.497 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: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -700.255730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.255730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.255730 (E_RNA) where: Base-Base interactions energy: -407.513 where: short stacking energy: -175.626 Base-Backbone interact. energy: 2.460 local terms energy: -205.202586 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -46.778 flat angles C4'-P-C4' energy: -41.379 flat angles P-C4'-P energy: -33.399 tors. eta vs tors. theta energy: -39.150 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: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -572.681378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.681378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.081378 (E_RNA) where: Base-Base interactions energy: -295.331 where: short stacking energy: -128.742 Base-Backbone interact. energy: -0.682 local terms energy: -183.068108 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -45.916 flat angles C4'-P-C4' energy: -51.690 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -19.883 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: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1044.979282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.979282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.379282 (E_RNA) where: Base-Base interactions energy: -644.288 where: short stacking energy: -292.098 Base-Backbone interact. energy: -1.937 local terms energy: -305.154692 where: bonds (distance) C4'-P energy: -53.302 bonds (distance) P-C4' energy: -59.289 flat angles C4'-P-C4' energy: -61.259 flat angles P-C4'-P energy: -41.126 tors. eta vs tors. theta energy: -90.179 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: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1059.050528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.050528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.450528 (E_RNA) where: Base-Base interactions energy: -660.263 where: short stacking energy: -292.911 Base-Backbone interact. energy: 1.116 local terms energy: -306.303358 where: bonds (distance) C4'-P energy: -54.773 bonds (distance) P-C4' energy: -51.999 flat angles C4'-P-C4' energy: -62.769 flat angles P-C4'-P energy: -46.333 tors. eta vs tors. theta energy: -90.431 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: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1032.612660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.612660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.012660 (E_RNA) where: Base-Base interactions energy: -645.375 where: short stacking energy: -276.309 Base-Backbone interact. energy: -0.957 local terms energy: -292.680092 where: bonds (distance) C4'-P energy: -49.560 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -65.611 flat angles P-C4'-P energy: -45.685 tors. eta vs tors. theta energy: -83.170 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: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -997.163265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.163265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.563265 (E_RNA) where: Base-Base interactions energy: -604.835 where: short stacking energy: -265.602 Base-Backbone interact. energy: -1.743 local terms energy: -296.984751 where: bonds (distance) C4'-P energy: -56.560 bonds (distance) P-C4' energy: -62.293 flat angles C4'-P-C4' energy: -64.783 flat angles P-C4'-P energy: -34.641 tors. eta vs tors. theta energy: -78.708 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: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -965.174705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.174705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.574705 (E_RNA) where: Base-Base interactions energy: -623.724 where: short stacking energy: -262.235 Base-Backbone interact. energy: -0.183 local terms energy: -247.667555 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -56.152 flat angles P-C4'-P energy: -34.663 tors. eta vs tors. theta energy: -75.780 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: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -907.683140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.683140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.683140 (E_RNA) where: Base-Base interactions energy: -551.741 where: short stacking energy: -238.167 Base-Backbone interact. energy: -0.709 local terms energy: -265.232496 where: bonds (distance) C4'-P energy: -48.924 bonds (distance) P-C4' energy: -47.491 flat angles C4'-P-C4' energy: -48.698 flat angles P-C4'-P energy: -42.893 tors. eta vs tors. theta energy: -77.226 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: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -782.202144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.202144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.202144 (E_RNA) where: Base-Base interactions energy: -479.609 where: short stacking energy: -188.784 Base-Backbone interact. energy: 0.053 local terms energy: -212.645977 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -48.441 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -49.888 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: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -733.249369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.249369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.449369 (E_RNA) where: Base-Base interactions energy: -427.989 where: short stacking energy: -163.658 Base-Backbone interact. energy: 0.798 local terms energy: -214.257965 where: bonds (distance) C4'-P energy: -47.643 bonds (distance) P-C4' energy: -53.466 flat angles C4'-P-C4' energy: -45.835 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -38.388 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: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -714.228266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.228266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.628266 (E_RNA) where: Base-Base interactions energy: -409.559 where: short stacking energy: -167.762 Base-Backbone interact. energy: -1.522 local terms energy: -209.547466 where: bonds (distance) C4'-P energy: -54.696 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -46.627 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -40.936 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: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -583.149736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.149736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.349736 (E_RNA) where: Base-Base interactions energy: -323.544 where: short stacking energy: -128.690 Base-Backbone interact. energy: -0.604 local terms energy: -167.201996 where: bonds (distance) C4'-P energy: -33.605 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -39.032 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -17.530 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: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1057.152457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.152457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.352457 (E_RNA) where: Base-Base interactions energy: -665.292 where: short stacking energy: -286.629 Base-Backbone interact. energy: -0.180 local terms energy: -299.880386 where: bonds (distance) C4'-P energy: -53.989 bonds (distance) P-C4' energy: -53.823 flat angles C4'-P-C4' energy: -61.810 flat angles P-C4'-P energy: -45.503 tors. eta vs tors. theta energy: -84.756 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: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1044.051511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.051511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.251511 (E_RNA) where: Base-Base interactions energy: -665.298 where: short stacking energy: -285.380 Base-Backbone interact. energy: 0.811 local terms energy: -287.764270 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -52.475 flat angles C4'-P-C4' energy: -59.366 flat angles P-C4'-P energy: -37.972 tors. eta vs tors. theta energy: -91.183 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: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1022.842941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.842941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.242941 (E_RNA) where: Base-Base interactions energy: -643.082 where: short stacking energy: -267.707 Base-Backbone interact. energy: -0.966 local terms energy: -285.195194 where: bonds (distance) C4'-P energy: -53.977 bonds (distance) P-C4' energy: -54.152 flat angles C4'-P-C4' energy: -53.988 flat angles P-C4'-P energy: -40.780 tors. eta vs tors. theta energy: -82.299 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: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -983.506063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.506063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.906063 (E_RNA) where: Base-Base interactions energy: -608.285 where: short stacking energy: -260.355 Base-Backbone interact. energy: -0.561 local terms energy: -281.059603 where: bonds (distance) C4'-P energy: -52.804 bonds (distance) P-C4' energy: -51.755 flat angles C4'-P-C4' energy: -56.512 flat angles P-C4'-P energy: -39.595 tors. eta vs tors. theta energy: -80.395 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: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -940.726548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.726548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.726548 (E_RNA) where: Base-Base interactions energy: -600.653 where: short stacking energy: -256.276 Base-Backbone interact. energy: -0.382 local terms energy: -249.691597 where: bonds (distance) C4'-P energy: -43.423 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -58.007 flat angles P-C4'-P energy: -36.266 tors. eta vs tors. theta energy: -70.276 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: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -883.430817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.430817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.430817 (E_RNA) where: Base-Base interactions energy: -544.603 where: short stacking energy: -230.756 Base-Backbone interact. energy: -0.207 local terms energy: -248.621573 where: bonds (distance) C4'-P energy: -48.684 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -55.577 flat angles P-C4'-P energy: -33.259 tors. eta vs tors. theta energy: -66.689 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: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -823.934188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.934188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.334188 (E_RNA) where: Base-Base interactions energy: -498.068 where: short stacking energy: -207.594 Base-Backbone interact. energy: 0.813 local terms energy: -233.079429 where: bonds (distance) C4'-P energy: -36.754 bonds (distance) P-C4' energy: -56.119 flat angles C4'-P-C4' energy: -53.007 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -59.366 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: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -744.853476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.853476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.853476 (E_RNA) where: Base-Base interactions energy: -425.194 where: short stacking energy: -188.842 Base-Backbone interact. energy: -1.438 local terms energy: -228.221066 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -56.511 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: -53.400 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: 341 Temperature: 1.300000 Total energy: -687.833359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.833359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.433359 (E_RNA) where: Base-Base interactions energy: -381.954 where: short stacking energy: -148.482 Base-Backbone interact. energy: -2.157 local terms energy: -217.322263 where: bonds (distance) C4'-P energy: -50.921 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -48.097 flat angles P-C4'-P energy: -34.756 tors. eta vs tors. theta energy: -36.643 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: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -588.317615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.317615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.517615 (E_RNA) where: Base-Base interactions energy: -308.208 where: short stacking energy: -121.624 Base-Backbone interact. energy: -0.777 local terms energy: -187.532515 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -41.258 tors. eta vs tors. theta energy: -28.473 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: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1047.471471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.471471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.671471 (E_RNA) where: Base-Base interactions energy: -652.812 where: short stacking energy: -277.022 Base-Backbone interact. energy: -0.438 local terms energy: -302.421336 where: bonds (distance) C4'-P energy: -58.968 bonds (distance) P-C4' energy: -51.636 flat angles C4'-P-C4' energy: -60.581 flat angles P-C4'-P energy: -42.328 tors. eta vs tors. theta energy: -88.908 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: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1048.963980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.963980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.163980 (E_RNA) where: Base-Base interactions energy: -662.542 where: short stacking energy: -300.140 Base-Backbone interact. energy: -0.661 local terms energy: -293.960515 where: bonds (distance) C4'-P energy: -50.185 bonds (distance) P-C4' energy: -53.174 flat angles C4'-P-C4' energy: -61.495 flat angles P-C4'-P energy: -38.842 tors. eta vs tors. theta energy: -90.264 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: 3, replica: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -994.237407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.237407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.437407 (E_RNA) where: Base-Base interactions energy: -631.568 where: short stacking energy: -268.101 Base-Backbone interact. energy: -0.196 local terms energy: -270.673990 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -46.092 flat angles C4'-P-C4' energy: -62.598 flat angles P-C4'-P energy: -40.638 tors. eta vs tors. theta energy: -76.957 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: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1003.299972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.299972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.299972 (E_RNA) where: Base-Base interactions energy: -638.741 where: short stacking energy: -260.546 Base-Backbone interact. energy: -0.381 local terms energy: -274.177872 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -47.714 flat angles C4'-P-C4' energy: -56.098 flat angles P-C4'-P energy: -43.943 tors. eta vs tors. theta energy: -80.705 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: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -946.757779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.757779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.157779 (E_RNA) where: Base-Base interactions energy: -591.140 where: short stacking energy: -238.883 Base-Backbone interact. energy: 1.774 local terms energy: -263.791574 where: bonds (distance) C4'-P energy: -54.998 bonds (distance) P-C4' energy: -40.889 flat angles C4'-P-C4' energy: -60.442 flat angles P-C4'-P energy: -39.955 tors. eta vs tors. theta energy: -67.508 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: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -875.544169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.544169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.744169 (E_RNA) where: Base-Base interactions energy: -546.811 where: short stacking energy: -223.843 Base-Backbone interact. energy: 2.069 local terms energy: -239.001428 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -53.476 flat angles C4'-P-C4' energy: -49.297 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -65.722 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: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -793.724132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.724132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.124132 (E_RNA) where: Base-Base interactions energy: -475.523 where: short stacking energy: -209.548 Base-Backbone interact. energy: -2.150 local terms energy: -222.450717 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -47.794 flat angles C4'-P-C4' energy: -53.813 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -58.556 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: 342 Temperature: 1.250000 Total energy: -759.990874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.990874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.390874 (E_RNA) where: Base-Base interactions energy: -447.624 where: short stacking energy: -190.229 Base-Backbone interact. energy: 0.038 local terms energy: -218.804425 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -38.553 flat angles C4'-P-C4' energy: -43.963 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -59.119 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: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -707.539870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.539870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.539870 (E_RNA) where: Base-Base interactions energy: -420.612 where: short stacking energy: -175.113 Base-Backbone interact. energy: 1.745 local terms energy: -198.673032 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -37.921 flat angles C4'-P-C4' energy: -49.710 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -45.164 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: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -585.816599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.816599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.216599 (E_RNA) where: Base-Base interactions energy: -320.129 where: short stacking energy: -153.502 Base-Backbone interact. energy: -0.850 local terms energy: -171.237476 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -29.100 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: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1044.687815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.687815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.087815 (E_RNA) where: Base-Base interactions energy: -655.181 where: short stacking energy: -282.054 Base-Backbone interact. energy: -0.933 local terms energy: -294.973547 where: bonds (distance) C4'-P energy: -54.520 bonds (distance) P-C4' energy: -58.052 flat angles C4'-P-C4' energy: -56.446 flat angles P-C4'-P energy: -41.545 tors. eta vs tors. theta energy: -84.410 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: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1038.630663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.630663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.030663 (E_RNA) where: Base-Base interactions energy: -636.313 where: short stacking energy: -283.282 Base-Backbone interact. energy: 0.828 local terms energy: -309.545934 where: bonds (distance) C4'-P energy: -59.904 bonds (distance) P-C4' energy: -56.997 flat angles C4'-P-C4' energy: -62.675 flat angles P-C4'-P energy: -43.880 tors. eta vs tors. theta energy: -86.090 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: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1026.257939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.257939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.457939 (E_RNA) where: Base-Base interactions energy: -639.961 where: short stacking energy: -276.736 Base-Backbone interact. energy: -0.746 local terms energy: -293.751224 where: bonds (distance) C4'-P energy: -48.935 bonds (distance) P-C4' energy: -49.563 flat angles C4'-P-C4' energy: -67.126 flat angles P-C4'-P energy: -41.975 tors. eta vs tors. theta energy: -86.151 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: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1003.533372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.533372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.933372 (E_RNA) where: Base-Base interactions energy: -626.707 where: short stacking energy: -279.799 Base-Backbone interact. energy: -0.574 local terms energy: -282.652095 where: bonds (distance) C4'-P energy: -49.121 bonds (distance) P-C4' energy: -57.413 flat angles C4'-P-C4' energy: -56.793 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -90.413 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: 5, replica: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -937.931826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.931826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.131826 (E_RNA) where: Base-Base interactions energy: -579.832 where: short stacking energy: -245.142 Base-Backbone interact. energy: -0.478 local terms energy: -265.821825 where: bonds (distance) C4'-P energy: -52.545 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -57.143 flat angles P-C4'-P energy: -37.795 tors. eta vs tors. theta energy: -71.735 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: 6, replica: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -889.253169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.253169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.453169 (E_RNA) where: Base-Base interactions energy: -557.872 where: short stacking energy: -250.332 Base-Backbone interact. energy: -0.105 local terms energy: -239.475958 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -49.197 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -72.732 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: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -841.704310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.704310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.704310 (E_RNA) where: Base-Base interactions energy: -499.026 where: short stacking energy: -217.102 Base-Backbone interact. energy: 0.089 local terms energy: -252.767404 where: bonds (distance) C4'-P energy: -55.517 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -59.419 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -61.815 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: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -726.631123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.631123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.831123 (E_RNA) where: Base-Base interactions energy: -436.937 where: short stacking energy: -174.206 Base-Backbone interact. energy: -0.592 local terms energy: -197.301903 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -36.181 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -47.581 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: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -716.970597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.970597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.170597 (E_RNA) where: Base-Base interactions energy: -425.000 where: short stacking energy: -190.270 Base-Backbone interact. energy: -0.880 local terms energy: -199.290945 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -49.116 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -36.896 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: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -566.455781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.455781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.855781 (E_RNA) where: Base-Base interactions energy: -291.600 where: short stacking energy: -128.547 Base-Backbone interact. energy: 2.887 local terms energy: -184.142820 where: bonds (distance) C4'-P energy: -48.991 bonds (distance) P-C4' energy: -49.597 flat angles C4'-P-C4' energy: -46.504 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -12.292 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: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1058.985274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.985274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.985274 (E_RNA) where: Base-Base interactions energy: -667.939 where: short stacking energy: -295.251 Base-Backbone interact. energy: -0.101 local terms energy: -300.944845 where: bonds (distance) C4'-P energy: -59.527 bonds (distance) P-C4' energy: -51.527 flat angles C4'-P-C4' energy: -60.461 flat angles P-C4'-P energy: -42.012 tors. eta vs tors. theta energy: -87.418 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: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1019.388877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.388877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.588877 (E_RNA) where: Base-Base interactions energy: -631.116 where: short stacking energy: -285.011 Base-Backbone interact. energy: -1.400 local terms energy: -295.073751 where: bonds (distance) C4'-P energy: -54.665 bonds (distance) P-C4' energy: -60.148 flat angles C4'-P-C4' energy: -62.949 flat angles P-C4'-P energy: -37.077 tors. eta vs tors. theta energy: -80.236 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: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1008.656487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.656487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.056487 (E_RNA) where: Base-Base interactions energy: -634.865 where: short stacking energy: -283.963 Base-Backbone interact. energy: -1.373 local terms energy: -278.818794 where: bonds (distance) C4'-P energy: -54.142 bonds (distance) P-C4' energy: -47.963 flat angles C4'-P-C4' energy: -58.129 flat angles P-C4'-P energy: -34.175 tors. eta vs tors. theta energy: -84.410 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: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1025.185827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.185827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.585827 (E_RNA) where: Base-Base interactions energy: -641.463 where: short stacking energy: -285.802 Base-Backbone interact. energy: 0.727 local terms energy: -290.849400 where: bonds (distance) C4'-P energy: -55.762 bonds (distance) P-C4' energy: -53.861 flat angles C4'-P-C4' energy: -57.144 flat angles P-C4'-P energy: -38.549 tors. eta vs tors. theta energy: -85.532 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: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -960.533598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.533598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.933598 (E_RNA) where: Base-Base interactions energy: -600.289 where: short stacking energy: -248.789 Base-Backbone interact. energy: 0.008 local terms energy: -266.651792 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -59.269 flat angles P-C4'-P energy: -45.737 tors. eta vs tors. theta energy: -76.078 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: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -889.266599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.266599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.266599 (E_RNA) where: Base-Base interactions energy: -541.737 where: short stacking energy: -236.049 Base-Backbone interact. energy: -0.598 local terms energy: -256.932074 where: bonds (distance) C4'-P energy: -44.711 bonds (distance) P-C4' energy: -51.785 flat angles C4'-P-C4' energy: -56.639 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -69.920 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: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -822.510327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.510327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.510327 (E_RNA) where: Base-Base interactions energy: -496.681 where: short stacking energy: -219.396 Base-Backbone interact. energy: -1.374 local terms energy: -234.455087 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -52.638 flat angles C4'-P-C4' energy: -51.210 flat angles P-C4'-P energy: -42.281 tors. eta vs tors. theta energy: -59.993 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: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -699.240969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.240969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.240969 (E_RNA) where: Base-Base interactions energy: -392.558 where: short stacking energy: -163.971 Base-Backbone interact. energy: 0.424 local terms energy: -217.106958 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -53.384 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -47.639 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: 344 Temperature: 1.300000 Total energy: -694.648964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.648964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.848964 (E_RNA) where: Base-Base interactions energy: -411.139 where: short stacking energy: -157.574 Base-Backbone interact. energy: -0.391 local terms energy: -200.319264 where: bonds (distance) C4'-P energy: -42.417 bonds (distance) P-C4' energy: -47.963 flat angles C4'-P-C4' energy: -50.576 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -29.122 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: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -602.787845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.787845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.787845 (E_RNA) where: Base-Base interactions energy: -305.680 where: short stacking energy: -143.290 Base-Backbone interact. energy: 1.554 local terms energy: -208.661522 where: bonds (distance) C4'-P energy: -43.117 bonds (distance) P-C4' energy: -53.424 flat angles C4'-P-C4' energy: -42.252 flat angles P-C4'-P energy: -35.992 tors. eta vs tors. theta energy: -33.877 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: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1056.976934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.976934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.376934 (E_RNA) where: Base-Base interactions energy: -662.309 where: short stacking energy: -288.713 Base-Backbone interact. energy: -0.182 local terms energy: -300.885922 where: bonds (distance) C4'-P energy: -54.585 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -66.089 flat angles P-C4'-P energy: -40.541 tors. eta vs tors. theta energy: -93.236 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: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1019.101614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.101614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.501614 (E_RNA) where: Base-Base interactions energy: -623.661 where: short stacking energy: -288.699 Base-Backbone interact. energy: -0.546 local terms energy: -301.294569 where: bonds (distance) C4'-P energy: -54.273 bonds (distance) P-C4' energy: -53.003 flat angles C4'-P-C4' energy: -63.309 flat angles P-C4'-P energy: -44.916 tors. eta vs tors. theta energy: -85.793 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: 3, replica: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1042.595708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.595708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.995708 (E_RNA) where: Base-Base interactions energy: -662.746 where: short stacking energy: -280.165 Base-Backbone interact. energy: -0.645 local terms energy: -285.603886 where: bonds (distance) C4'-P energy: -47.988 bonds (distance) P-C4' energy: -58.857 flat angles C4'-P-C4' energy: -56.164 flat angles P-C4'-P energy: -36.718 tors. eta vs tors. theta energy: -85.876 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: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -959.631252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.631252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.031252 (E_RNA) where: Base-Base interactions energy: -596.150 where: short stacking energy: -244.708 Base-Backbone interact. energy: 2.410 local terms energy: -272.291458 where: bonds (distance) C4'-P energy: -48.195 bonds (distance) P-C4' energy: -57.500 flat angles C4'-P-C4' energy: -58.238 flat angles P-C4'-P energy: -34.805 tors. eta vs tors. theta energy: -73.553 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: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -988.012748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.012748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.412748 (E_RNA) where: Base-Base interactions energy: -613.460 where: short stacking energy: -267.963 Base-Backbone interact. energy: -0.293 local terms energy: -280.659770 where: bonds (distance) C4'-P energy: -48.367 bonds (distance) P-C4' energy: -45.520 flat angles C4'-P-C4' energy: -57.697 flat angles P-C4'-P energy: -43.456 tors. eta vs tors. theta energy: -85.620 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: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -863.019192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.019192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.419192 (E_RNA) where: Base-Base interactions energy: -516.547 where: short stacking energy: -224.122 Base-Backbone interact. energy: 0.544 local terms energy: -253.416840 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -60.002 flat angles P-C4'-P energy: -37.752 tors. eta vs tors. theta energy: -66.785 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: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -782.365007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.365007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.765007 (E_RNA) where: Base-Base interactions energy: -459.878 where: short stacking energy: -207.327 Base-Backbone interact. energy: -0.832 local terms energy: -228.054986 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -51.578 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -36.422 tors. eta vs tors. theta energy: -51.390 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: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -652.204580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.204580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.604580 (E_RNA) where: Base-Base interactions energy: -378.240 where: short stacking energy: -136.917 Base-Backbone interact. energy: -0.697 local terms energy: -179.667671 where: bonds (distance) C4'-P energy: -52.064 bonds (distance) P-C4' energy: -34.832 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -21.138 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: 345 Temperature: 1.300000 Total energy: -677.024704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.024704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.224704 (E_RNA) where: Base-Base interactions energy: -389.695 where: short stacking energy: -155.499 Base-Backbone interact. energy: 0.344 local terms energy: -195.873976 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -45.474 flat angles C4'-P-C4' energy: -48.301 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -35.225 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: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -597.468568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.468568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.268568 (E_RNA) where: Base-Base interactions energy: -323.888 where: short stacking energy: -137.230 Base-Backbone interact. energy: -1.015 local terms energy: -184.366163 where: bonds (distance) C4'-P energy: -49.119 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -20.988 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: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1062.349570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.349570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.749570 (E_RNA) where: Base-Base interactions energy: -666.743 where: short stacking energy: -281.222 Base-Backbone interact. energy: -1.010 local terms energy: -300.995925 where: bonds (distance) C4'-P energy: -47.091 bonds (distance) P-C4' energy: -59.978 flat angles C4'-P-C4' energy: -62.853 flat angles P-C4'-P energy: -50.489 tors. eta vs tors. theta energy: -80.586 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: 2, replica: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1017.770975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.770975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.970975 (E_RNA) where: Base-Base interactions energy: -640.494 where: short stacking energy: -284.115 Base-Backbone interact. energy: -0.725 local terms energy: -284.752551 where: bonds (distance) C4'-P energy: -55.976 bonds (distance) P-C4' energy: -55.536 flat angles C4'-P-C4' energy: -58.707 flat angles P-C4'-P energy: -32.894 tors. eta vs tors. theta energy: -81.640 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: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1030.602162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.602162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.802162 (E_RNA) where: Base-Base interactions energy: -647.249 where: short stacking energy: -274.656 Base-Backbone interact. energy: -0.912 local terms energy: -290.641317 where: bonds (distance) C4'-P energy: -53.016 bonds (distance) P-C4' energy: -50.402 flat angles C4'-P-C4' energy: -62.457 flat angles P-C4'-P energy: -41.755 tors. eta vs tors. theta energy: -83.011 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: 4, replica: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -977.691239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.691239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.091239 (E_RNA) where: Base-Base interactions energy: -614.077 where: short stacking energy: -251.308 Base-Backbone interact. energy: 0.070 local terms energy: -270.084250 where: bonds (distance) C4'-P energy: -40.877 bonds (distance) P-C4' energy: -52.711 flat angles C4'-P-C4' energy: -57.870 flat angles P-C4'-P energy: -43.361 tors. eta vs tors. theta energy: -75.265 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: 5, replica: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -938.956417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.956417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.956417 (E_RNA) where: Base-Base interactions energy: -583.726 where: short stacking energy: -255.588 Base-Backbone interact. energy: -0.513 local terms energy: -264.716458 where: bonds (distance) C4'-P energy: -46.215 bonds (distance) P-C4' energy: -41.672 flat angles C4'-P-C4' energy: -57.492 flat angles P-C4'-P energy: -39.657 tors. eta vs tors. theta energy: -79.681 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: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -858.458680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.458680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.258680 (E_RNA) where: Base-Base interactions energy: -531.426 where: short stacking energy: -220.190 Base-Backbone interact. energy: -1.145 local terms energy: -237.687852 where: bonds (distance) C4'-P energy: -43.369 bonds (distance) P-C4' energy: -47.506 flat angles C4'-P-C4' energy: -50.657 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -64.848 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: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -766.575110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.575110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.975110 (E_RNA) where: Base-Base interactions energy: -463.679 where: short stacking energy: -199.104 Base-Backbone interact. energy: -0.189 local terms energy: -218.106869 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -52.936 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -51.197 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: 346 Temperature: 1.250000 Total energy: -714.487104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.487104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.287104 (E_RNA) where: Base-Base interactions energy: -416.943 where: short stacking energy: -172.320 Base-Backbone interact. energy: -1.265 local terms energy: -208.078987 where: bonds (distance) C4'-P energy: -48.711 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -41.344 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -39.806 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: 346 Temperature: 1.300000 Total energy: -715.148312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.148312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.148312 (E_RNA) where: Base-Base interactions energy: -431.039 where: short stacking energy: -171.409 Base-Backbone interact. energy: -0.453 local terms energy: -193.656411 where: bonds (distance) C4'-P energy: -49.337 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -47.560 flat angles P-C4'-P energy: -32.845 tors. eta vs tors. theta energy: -38.041 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: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -586.512162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.512162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.712162 (E_RNA) where: Base-Base interactions energy: -321.678 where: short stacking energy: -158.832 Base-Backbone interact. energy: -1.166 local terms energy: -180.867738 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -33.608 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: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1049.376223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.376223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.776223 (E_RNA) where: Base-Base interactions energy: -657.417 where: short stacking energy: -284.620 Base-Backbone interact. energy: -0.673 local terms energy: -297.686015 where: bonds (distance) C4'-P energy: -51.891 bonds (distance) P-C4' energy: -54.360 flat angles C4'-P-C4' energy: -62.257 flat angles P-C4'-P energy: -45.039 tors. eta vs tors. theta energy: -84.138 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: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1045.659813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.659813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.659813 (E_RNA) where: Base-Base interactions energy: -659.841 where: short stacking energy: -284.345 Base-Backbone interact. energy: -0.991 local terms energy: -294.827691 where: bonds (distance) C4'-P energy: -52.483 bonds (distance) P-C4' energy: -52.274 flat angles C4'-P-C4' energy: -64.190 flat angles P-C4'-P energy: -36.511 tors. eta vs tors. theta energy: -89.369 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: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1015.882356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.882356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.682356 (E_RNA) where: Base-Base interactions energy: -637.597 where: short stacking energy: -282.006 Base-Backbone interact. energy: 0.507 local terms energy: -290.591729 where: bonds (distance) C4'-P energy: -47.493 bonds (distance) P-C4' energy: -53.685 flat angles C4'-P-C4' energy: -61.318 flat angles P-C4'-P energy: -43.892 tors. eta vs tors. theta energy: -84.203 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: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1017.206852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.206852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.606852 (E_RNA) where: Base-Base interactions energy: -632.168 where: short stacking energy: -262.936 Base-Backbone interact. energy: -1.005 local terms energy: -290.433063 where: bonds (distance) C4'-P energy: -57.278 bonds (distance) P-C4' energy: -57.364 flat angles C4'-P-C4' energy: -56.129 flat angles P-C4'-P energy: -40.837 tors. eta vs tors. theta energy: -78.824 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: 5, replica: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -936.478245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.478245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.878245 (E_RNA) where: Base-Base interactions energy: -571.938 where: short stacking energy: -244.607 Base-Backbone interact. energy: -0.403 local terms energy: -270.536439 where: bonds (distance) C4'-P energy: -49.052 bonds (distance) P-C4' energy: -51.288 flat angles C4'-P-C4' energy: -55.865 flat angles P-C4'-P energy: -38.191 tors. eta vs tors. theta energy: -76.141 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: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -884.397021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.397021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.797021 (E_RNA) where: Base-Base interactions energy: -521.571 where: short stacking energy: -224.852 Base-Backbone interact. energy: -0.314 local terms energy: -268.911726 where: bonds (distance) C4'-P energy: -61.030 bonds (distance) P-C4' energy: -51.087 flat angles C4'-P-C4' energy: -51.686 flat angles P-C4'-P energy: -31.939 tors. eta vs tors. theta energy: -73.170 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: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -764.409762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.409762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.609762 (E_RNA) where: Base-Base interactions energy: -427.330 where: short stacking energy: -202.324 Base-Backbone interact. energy: -0.937 local terms energy: -244.343206 where: bonds (distance) C4'-P energy: -45.817 bonds (distance) P-C4' energy: -51.760 flat angles C4'-P-C4' energy: -61.205 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -55.209 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: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -712.634377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.634377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.834377 (E_RNA) where: Base-Base interactions energy: -403.999 where: short stacking energy: -183.108 Base-Backbone interact. energy: -1.946 local terms energy: -214.889180 where: bonds (distance) C4'-P energy: -37.818 bonds (distance) P-C4' energy: -50.706 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -48.409 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: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -679.127892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.127892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.127892 (E_RNA) where: Base-Base interactions energy: -401.327 where: short stacking energy: -152.551 Base-Backbone interact. energy: 0.943 local terms energy: -188.743750 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -43.983 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -36.646 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: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -577.445377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.445377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.845377 (E_RNA) where: Base-Base interactions energy: -310.933 where: short stacking energy: -126.899 Base-Backbone interact. energy: -1.027 local terms energy: -171.885611 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -46.833 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -20.793 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: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1042.099569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.099569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.499569 (E_RNA) where: Base-Base interactions energy: -662.991 where: short stacking energy: -284.042 Base-Backbone interact. energy: -0.144 local terms energy: -285.364006 where: bonds (distance) C4'-P energy: -47.852 bonds (distance) P-C4' energy: -52.883 flat angles C4'-P-C4' energy: -60.529 flat angles P-C4'-P energy: -38.446 tors. eta vs tors. theta energy: -85.654 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: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1044.930919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.930919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.130919 (E_RNA) where: Base-Base interactions energy: -655.035 where: short stacking energy: -301.695 Base-Backbone interact. energy: -0.336 local terms energy: -297.759078 where: bonds (distance) C4'-P energy: -53.869 bonds (distance) P-C4' energy: -46.117 flat angles C4'-P-C4' energy: -65.832 flat angles P-C4'-P energy: -42.348 tors. eta vs tors. theta energy: -89.593 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: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1012.845268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.845268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.245268 (E_RNA) where: Base-Base interactions energy: -648.217 where: short stacking energy: -266.969 Base-Backbone interact. energy: -0.753 local terms energy: -270.274649 where: bonds (distance) C4'-P energy: -47.897 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -63.130 flat angles P-C4'-P energy: -41.273 tors. eta vs tors. theta energy: -74.679 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: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -990.617465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.617465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.017465 (E_RNA) where: Base-Base interactions energy: -613.591 where: short stacking energy: -271.175 Base-Backbone interact. energy: 2.261 local terms energy: -285.688001 where: bonds (distance) C4'-P energy: -50.909 bonds (distance) P-C4' energy: -53.666 flat angles C4'-P-C4' energy: -61.988 flat angles P-C4'-P energy: -33.235 tors. eta vs tors. theta energy: -85.890 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: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -968.471569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.471569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.471569 (E_RNA) where: Base-Base interactions energy: -602.829 where: short stacking energy: -260.877 Base-Backbone interact. energy: 0.074 local terms energy: -275.716295 where: bonds (distance) C4'-P energy: -41.560 bonds (distance) P-C4' energy: -52.152 flat angles C4'-P-C4' energy: -57.396 flat angles P-C4'-P energy: -39.370 tors. eta vs tors. theta energy: -85.238 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: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -883.779555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.779555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.979555 (E_RNA) where: Base-Base interactions energy: -537.963 where: short stacking energy: -243.257 Base-Backbone interact. energy: -2.589 local terms energy: -251.426989 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -54.481 flat angles P-C4'-P energy: -38.945 tors. eta vs tors. theta energy: -72.497 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: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -788.343713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.343713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.343713 (E_RNA) where: Base-Base interactions energy: -456.178 where: short stacking energy: -206.160 Base-Backbone interact. energy: 0.693 local terms energy: -242.858512 where: bonds (distance) C4'-P energy: -49.181 bonds (distance) P-C4' energy: -50.127 flat angles C4'-P-C4' energy: -49.067 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -59.985 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: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -720.970373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.970373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.170373 (E_RNA) where: Base-Base interactions energy: -416.279 where: short stacking energy: -188.295 Base-Backbone interact. energy: -1.246 local terms energy: -211.645146 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -47.728 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: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -665.700976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.700976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.900976 (E_RNA) where: Base-Base interactions energy: -381.800 where: short stacking energy: -139.526 Base-Backbone interact. energy: 3.485 local terms energy: -195.585170 where: bonds (distance) C4'-P energy: -52.437 bonds (distance) P-C4' energy: -52.188 flat angles C4'-P-C4' energy: -42.352 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -33.326 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: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -555.041567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.041567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.841567 (E_RNA) where: Base-Base interactions energy: -294.203 where: short stacking energy: -131.905 Base-Backbone interact. energy: 1.020 local terms energy: -173.657767 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -40.361 flat angles C4'-P-C4' energy: -49.876 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -20.107 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: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1054.756973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.756973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.156973 (E_RNA) where: Base-Base interactions energy: -664.210 where: short stacking energy: -289.340 Base-Backbone interact. energy: -1.132 local terms energy: -295.814889 where: bonds (distance) C4'-P energy: -51.318 bonds (distance) P-C4' energy: -52.402 flat angles C4'-P-C4' energy: -56.930 flat angles P-C4'-P energy: -42.360 tors. eta vs tors. theta energy: -92.805 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: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1034.054394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.054394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.454394 (E_RNA) where: Base-Base interactions energy: -647.873 where: short stacking energy: -267.290 Base-Backbone interact. energy: 0.749 local terms energy: -293.330182 where: bonds (distance) C4'-P energy: -55.785 bonds (distance) P-C4' energy: -57.536 flat angles C4'-P-C4' energy: -61.355 flat angles P-C4'-P energy: -42.956 tors. eta vs tors. theta energy: -75.697 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: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1025.689142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.689142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.689142 (E_RNA) where: Base-Base interactions energy: -661.204 where: short stacking energy: -283.243 Base-Backbone interact. energy: -0.646 local terms energy: -273.839252 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -50.540 flat angles C4'-P-C4' energy: -57.926 flat angles P-C4'-P energy: -39.263 tors. eta vs tors. theta energy: -80.042 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: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -986.241577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.241577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.641577 (E_RNA) where: Base-Base interactions energy: -601.462 where: short stacking energy: -256.818 Base-Backbone interact. energy: -2.261 local terms energy: -288.918940 where: bonds (distance) C4'-P energy: -54.496 bonds (distance) P-C4' energy: -58.101 flat angles C4'-P-C4' energy: -54.722 flat angles P-C4'-P energy: -40.665 tors. eta vs tors. theta energy: -80.935 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: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -966.564967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.564967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.764967 (E_RNA) where: Base-Base interactions energy: -597.533 where: short stacking energy: -271.456 Base-Backbone interact. energy: -0.193 local terms energy: -277.039376 where: bonds (distance) C4'-P energy: -48.501 bonds (distance) P-C4' energy: -52.112 flat angles C4'-P-C4' energy: -59.356 flat angles P-C4'-P energy: -37.712 tors. eta vs tors. theta energy: -79.357 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: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -877.752959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.752959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.952959 (E_RNA) where: Base-Base interactions energy: -527.141 where: short stacking energy: -238.857 Base-Backbone interact. energy: -0.301 local terms energy: -258.510195 where: bonds (distance) C4'-P energy: -53.615 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -52.329 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -69.977 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: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -785.702102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.702102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.302102 (E_RNA) where: Base-Base interactions energy: -462.853 where: short stacking energy: -206.042 Base-Backbone interact. energy: -1.070 local terms energy: -235.378561 where: bonds (distance) C4'-P energy: -35.374 bonds (distance) P-C4' energy: -47.506 flat angles C4'-P-C4' energy: -52.910 flat angles P-C4'-P energy: -35.112 tors. eta vs tors. theta energy: -64.476 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: 349 Temperature: 1.250000 Total energy: -723.320572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.320572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.720572 (E_RNA) where: Base-Base interactions energy: -425.108 where: short stacking energy: -177.727 Base-Backbone interact. energy: -1.408 local terms energy: -203.204717 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -51.192 flat angles C4'-P-C4' energy: -45.090 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -31.989 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: 349 Temperature: 1.300000 Total energy: -727.896322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.896322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.096322 (E_RNA) where: Base-Base interactions energy: -430.253 where: short stacking energy: -176.875 Base-Backbone interact. energy: -0.358 local terms energy: -205.485332 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -49.812 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -44.119 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: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -567.673331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.673331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.673331 (E_RNA) where: Base-Base interactions energy: -281.369 where: short stacking energy: -103.560 Base-Backbone interact. energy: -0.653 local terms energy: -195.651807 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -53.222 flat angles C4'-P-C4' energy: -51.815 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -20.731 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: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1066.333546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.333546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.733546 (E_RNA) where: Base-Base interactions energy: -657.427 where: short stacking energy: -292.407 Base-Backbone interact. energy: -0.712 local terms energy: -314.593971 where: bonds (distance) C4'-P energy: -54.518 bonds (distance) P-C4' energy: -62.567 flat angles C4'-P-C4' energy: -61.347 flat angles P-C4'-P energy: -46.769 tors. eta vs tors. theta energy: -89.394 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: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1039.945763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.945763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.345763 (E_RNA) where: Base-Base interactions energy: -662.824 where: short stacking energy: -283.423 Base-Backbone interact. energy: -1.296 local terms energy: -282.226260 where: bonds (distance) C4'-P energy: -51.124 bonds (distance) P-C4' energy: -46.416 flat angles C4'-P-C4' energy: -55.934 flat angles P-C4'-P energy: -44.580 tors. eta vs tors. theta energy: -84.173 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: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1008.182185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.182185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.582185 (E_RNA) where: Base-Base interactions energy: -628.623 where: short stacking energy: -275.091 Base-Backbone interact. energy: -1.638 local terms energy: -284.321337 where: bonds (distance) C4'-P energy: -57.767 bonds (distance) P-C4' energy: -54.590 flat angles C4'-P-C4' energy: -59.390 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -78.973 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: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -986.856596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.856596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.056596 (E_RNA) where: Base-Base interactions energy: -622.110 where: short stacking energy: -270.418 Base-Backbone interact. energy: 0.254 local terms energy: -273.199706 where: bonds (distance) C4'-P energy: -47.788 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -57.198 flat angles P-C4'-P energy: -40.789 tors. eta vs tors. theta energy: -84.062 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: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -964.144984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.144984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.544984 (E_RNA) where: Base-Base interactions energy: -590.544 where: short stacking energy: -264.897 Base-Backbone interact. energy: -2.506 local terms energy: -277.495305 where: bonds (distance) C4'-P energy: -38.712 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -66.389 flat angles P-C4'-P energy: -46.832 tors. eta vs tors. theta energy: -79.210 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: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -861.871252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.871252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.671252 (E_RNA) where: Base-Base interactions energy: -528.039 where: short stacking energy: -218.892 Base-Backbone interact. energy: -0.360 local terms energy: -245.272815 where: bonds (distance) C4'-P energy: -49.371 bonds (distance) P-C4' energy: -42.991 flat angles C4'-P-C4' energy: -47.669 flat angles P-C4'-P energy: -37.193 tors. eta vs tors. theta energy: -68.048 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: 7, replica: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -789.012553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.012553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.212553 (E_RNA) where: Base-Base interactions energy: -469.891 where: short stacking energy: -203.280 Base-Backbone interact. energy: 0.027 local terms energy: -227.347787 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -47.499 flat angles P-C4'-P energy: -37.654 tors. eta vs tors. theta energy: -53.522 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: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -794.965325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.965325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.365325 (E_RNA) where: Base-Base interactions energy: -477.310 where: short stacking energy: -180.606 Base-Backbone interact. energy: -1.864 local terms energy: -222.191630 where: bonds (distance) C4'-P energy: -49.609 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -51.954 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -46.522 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: 350 Temperature: 1.300000 Total energy: -713.385011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.385011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.785011 (E_RNA) where: Base-Base interactions energy: -419.489 where: short stacking energy: -198.218 Base-Backbone interact. energy: -0.369 local terms energy: -199.927051 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -36.646 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -47.679 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: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -607.410275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.410275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.410275 (E_RNA) where: Base-Base interactions energy: -315.327 where: short stacking energy: -136.324 Base-Backbone interact. energy: -1.180 local terms energy: -200.903312 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -53.065 flat angles C4'-P-C4' energy: -47.852 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -30.448 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: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1062.781899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.781899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.181899 (E_RNA) where: Base-Base interactions energy: -682.309 where: short stacking energy: -268.028 Base-Backbone interact. energy: 0.436 local terms energy: -287.308521 where: bonds (distance) C4'-P energy: -43.627 bonds (distance) P-C4' energy: -57.719 flat angles C4'-P-C4' energy: -57.932 flat angles P-C4'-P energy: -46.215 tors. eta vs tors. theta energy: -81.815 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: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1047.596993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.596993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.796993 (E_RNA) where: Base-Base interactions energy: -667.218 where: short stacking energy: -290.617 Base-Backbone interact. energy: -1.452 local terms energy: -287.127022 where: bonds (distance) C4'-P energy: -52.334 bonds (distance) P-C4' energy: -55.252 flat angles C4'-P-C4' energy: -57.385 flat angles P-C4'-P energy: -42.472 tors. eta vs tors. theta energy: -79.683 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: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -997.677668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.677668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.077668 (E_RNA) where: Base-Base interactions energy: -611.946 where: short stacking energy: -270.342 Base-Backbone interact. energy: -0.775 local terms energy: -291.357351 where: bonds (distance) C4'-P energy: -54.149 bonds (distance) P-C4' energy: -51.542 flat angles C4'-P-C4' energy: -63.370 flat angles P-C4'-P energy: -40.405 tors. eta vs tors. theta energy: -81.891 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: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -985.460259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.460259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.660259 (E_RNA) where: Base-Base interactions energy: -613.015 where: short stacking energy: -265.096 Base-Backbone interact. energy: -0.616 local terms energy: -280.029615 where: bonds (distance) C4'-P energy: -46.420 bonds (distance) P-C4' energy: -49.454 flat angles C4'-P-C4' energy: -60.558 flat angles P-C4'-P energy: -42.067 tors. eta vs tors. theta energy: -81.531 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: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -951.178826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.178826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.578826 (E_RNA) where: Base-Base interactions energy: -586.308 where: short stacking energy: -246.474 Base-Backbone interact. energy: -0.574 local terms energy: -270.696859 where: bonds (distance) C4'-P energy: -55.848 bonds (distance) P-C4' energy: -41.189 flat angles C4'-P-C4' energy: -48.534 flat angles P-C4'-P energy: -42.853 tors. eta vs tors. theta energy: -82.273 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: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -873.997621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.997621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.397621 (E_RNA) where: Base-Base interactions energy: -521.740 where: short stacking energy: -226.073 Base-Backbone interact. energy: -2.556 local terms energy: -256.101334 where: bonds (distance) C4'-P energy: -53.711 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -60.649 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -65.503 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: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -792.359857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.359857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.159857 (E_RNA) where: Base-Base interactions energy: -457.179 where: short stacking energy: -217.439 Base-Backbone interact. energy: 2.781 local terms energy: -249.761774 where: bonds (distance) C4'-P energy: -43.917 bonds (distance) P-C4' energy: -50.801 flat angles C4'-P-C4' energy: -56.885 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -67.249 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: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -783.673068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.673068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.073068 (E_RNA) where: Base-Base interactions energy: -482.431 where: short stacking energy: -196.302 Base-Backbone interact. energy: -0.086 local terms energy: -216.556277 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -50.687 flat angles C4'-P-C4' energy: -46.067 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -50.052 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: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -631.143359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.143359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.343359 (E_RNA) where: Base-Base interactions energy: -354.945 where: short stacking energy: -145.939 Base-Backbone interact. energy: -1.193 local terms energy: -183.205881 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -41.455 flat angles C4'-P-C4' energy: -51.229 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -29.397 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: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -618.120119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.120119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.520119 (E_RNA) where: Base-Base interactions energy: -340.195 where: short stacking energy: -152.057 Base-Backbone interact. energy: -0.810 local terms energy: -183.515470 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -51.558 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -26.306 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: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1060.768162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.768162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.168162 (E_RNA) where: Base-Base interactions energy: -651.386 where: short stacking energy: -285.837 Base-Backbone interact. energy: -1.046 local terms energy: -314.736340 where: bonds (distance) C4'-P energy: -56.100 bonds (distance) P-C4' energy: -55.925 flat angles C4'-P-C4' energy: -64.731 flat angles P-C4'-P energy: -44.833 tors. eta vs tors. theta energy: -93.147 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: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1037.993108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.993108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.393108 (E_RNA) where: Base-Base interactions energy: -654.459 where: short stacking energy: -268.264 Base-Backbone interact. energy: -0.318 local terms energy: -289.616675 where: bonds (distance) C4'-P energy: -54.948 bonds (distance) P-C4' energy: -56.202 flat angles C4'-P-C4' energy: -56.918 flat angles P-C4'-P energy: -41.801 tors. eta vs tors. theta energy: -79.747 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: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -998.495643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.495643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.695643 (E_RNA) where: Base-Base interactions energy: -614.795 where: short stacking energy: -275.343 Base-Backbone interact. energy: -0.774 local terms energy: -291.126028 where: bonds (distance) C4'-P energy: -49.151 bonds (distance) P-C4' energy: -55.306 flat angles C4'-P-C4' energy: -56.753 flat angles P-C4'-P energy: -45.676 tors. eta vs tors. theta energy: -84.241 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: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -992.066820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.066820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.466820 (E_RNA) where: Base-Base interactions energy: -614.098 where: short stacking energy: -261.654 Base-Backbone interact. energy: 0.260 local terms energy: -284.628185 where: bonds (distance) C4'-P energy: -57.438 bonds (distance) P-C4' energy: -49.103 flat angles C4'-P-C4' energy: -59.505 flat angles P-C4'-P energy: -38.359 tors. eta vs tors. theta energy: -80.223 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: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -960.682150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.682150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.682150 (E_RNA) where: Base-Base interactions energy: -608.973 where: short stacking energy: -258.454 Base-Backbone interact. energy: -1.046 local terms energy: -260.662592 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -51.759 flat angles C4'-P-C4' energy: -60.644 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -77.476 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: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -911.809911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.809911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.209911 (E_RNA) where: Base-Base interactions energy: -559.534 where: short stacking energy: -241.732 Base-Backbone interact. energy: -0.957 local terms energy: -257.719153 where: bonds (distance) C4'-P energy: -49.206 bonds (distance) P-C4' energy: -46.358 flat angles C4'-P-C4' energy: -50.553 flat angles P-C4'-P energy: -33.366 tors. eta vs tors. theta energy: -78.237 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: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -782.969858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.969858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.369858 (E_RNA) where: Base-Base interactions energy: -463.461 where: short stacking energy: -190.529 Base-Backbone interact. energy: 0.270 local terms energy: -226.178204 where: bonds (distance) C4'-P energy: -45.333 bonds (distance) P-C4' energy: -49.185 flat angles C4'-P-C4' energy: -53.828 flat angles P-C4'-P energy: -29.390 tors. eta vs tors. theta energy: -48.442 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: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -730.026926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.026926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.826926 (E_RNA) where: Base-Base interactions energy: -454.098 where: short stacking energy: -178.493 Base-Backbone interact. energy: -0.713 local terms energy: -187.016715 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -42.015 flat angles C4'-P-C4' energy: -37.885 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -39.465 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: 352 Temperature: 1.300000 Total energy: -633.556912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.556912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.956912 (E_RNA) where: Base-Base interactions energy: -345.860 where: short stacking energy: -137.794 Base-Backbone interact. energy: 0.968 local terms energy: -195.064103 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -55.275 flat angles C4'-P-C4' energy: -48.802 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -19.959 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: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -562.396841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.396841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.796841 (E_RNA) where: Base-Base interactions energy: -290.954 where: short stacking energy: -139.774 Base-Backbone interact. energy: 1.942 local terms energy: -179.785158 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -52.324 flat angles C4'-P-C4' energy: -38.166 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -21.319 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: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1063.602655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.602655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.002655 (E_RNA) where: Base-Base interactions energy: -661.311 where: short stacking energy: -296.731 Base-Backbone interact. energy: -0.128 local terms energy: -308.563246 where: bonds (distance) C4'-P energy: -56.414 bonds (distance) P-C4' energy: -55.528 flat angles C4'-P-C4' energy: -59.688 flat angles P-C4'-P energy: -45.240 tors. eta vs tors. theta energy: -91.693 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: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1034.561569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.561569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.961569 (E_RNA) where: Base-Base interactions energy: -640.894 where: short stacking energy: -275.691 Base-Backbone interact. energy: -0.375 local terms energy: -299.692493 where: bonds (distance) C4'-P energy: -54.060 bonds (distance) P-C4' energy: -58.419 flat angles C4'-P-C4' energy: -66.058 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -85.003 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: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1010.999699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.999699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.999699 (E_RNA) where: Base-Base interactions energy: -653.316 where: short stacking energy: -267.725 Base-Backbone interact. energy: 0.291 local terms energy: -267.975017 where: bonds (distance) C4'-P energy: -54.076 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -61.587 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -75.049 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: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -994.436244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.436244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.636244 (E_RNA) where: Base-Base interactions energy: -613.561 where: short stacking energy: -279.407 Base-Backbone interact. energy: -0.379 local terms energy: -288.697092 where: bonds (distance) C4'-P energy: -52.277 bonds (distance) P-C4' energy: -53.919 flat angles C4'-P-C4' energy: -57.356 flat angles P-C4'-P energy: -41.360 tors. eta vs tors. theta energy: -83.786 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: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -926.793167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.793167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.993167 (E_RNA) where: Base-Base interactions energy: -590.690 where: short stacking energy: -246.224 Base-Backbone interact. energy: 0.219 local terms energy: -244.521544 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -48.228 flat angles C4'-P-C4' energy: -50.380 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -75.503 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: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -843.605909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.605909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.605909 (E_RNA) where: Base-Base interactions energy: -509.255 where: short stacking energy: -204.390 Base-Backbone interact. energy: -1.018 local terms energy: -243.332825 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -51.698 flat angles C4'-P-C4' energy: -53.992 flat angles P-C4'-P energy: -37.754 tors. eta vs tors. theta energy: -61.970 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: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -804.318542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.318542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.518542 (E_RNA) where: Base-Base interactions energy: -484.762 where: short stacking energy: -210.401 Base-Backbone interact. energy: 3.847 local terms energy: -231.603304 where: bonds (distance) C4'-P energy: -46.787 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -57.503 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -58.214 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: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -696.575590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.575590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.975590 (E_RNA) where: Base-Base interactions energy: -384.521 where: short stacking energy: -167.986 Base-Backbone interact. energy: -0.360 local terms energy: -218.094582 where: bonds (distance) C4'-P energy: -45.598 bonds (distance) P-C4' energy: -53.456 flat angles C4'-P-C4' energy: -57.978 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -41.133 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: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -679.227674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.227674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.827674 (E_RNA) where: Base-Base interactions energy: -404.723 where: short stacking energy: -168.113 Base-Backbone interact. energy: 1.929 local terms energy: -190.034464 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -45.834 flat angles C4'-P-C4' energy: -38.022 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -37.420 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: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -556.271567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.271567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.471567 (E_RNA) where: Base-Base interactions energy: -297.118 where: short stacking energy: -121.603 Base-Backbone interact. energy: -0.207 local terms energy: -167.146490 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -44.436 flat angles C4'-P-C4' energy: -38.508 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -22.122 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: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1054.792013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.792013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.192013 (E_RNA) where: Base-Base interactions energy: -665.209 where: short stacking energy: -299.775 Base-Backbone interact. energy: -0.844 local terms energy: -295.139573 where: bonds (distance) C4'-P energy: -43.838 bonds (distance) P-C4' energy: -56.552 flat angles C4'-P-C4' energy: -63.261 flat angles P-C4'-P energy: -41.881 tors. eta vs tors. theta energy: -89.607 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: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1032.773397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.773397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.773397 (E_RNA) where: Base-Base interactions energy: -660.091 where: short stacking energy: -285.419 Base-Backbone interact. energy: -0.931 local terms energy: -281.751219 where: bonds (distance) C4'-P energy: -54.206 bonds (distance) P-C4' energy: -38.674 flat angles C4'-P-C4' energy: -62.013 flat angles P-C4'-P energy: -40.995 tors. eta vs tors. theta energy: -85.864 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: 354 Temperature: 1.000000 Total energy: -997.965633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.965633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.365633 (E_RNA) where: Base-Base interactions energy: -624.950 where: short stacking energy: -273.610 Base-Backbone interact. energy: -2.067 local terms energy: -277.348019 where: bonds (distance) C4'-P energy: -40.376 bonds (distance) P-C4' energy: -59.408 flat angles C4'-P-C4' energy: -62.207 flat angles P-C4'-P energy: -35.591 tors. eta vs tors. theta energy: -79.766 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: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -985.764546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.764546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.964546 (E_RNA) where: Base-Base interactions energy: -609.889 where: short stacking energy: -246.730 Base-Backbone interact. energy: -0.665 local terms energy: -283.410179 where: bonds (distance) C4'-P energy: -56.252 bonds (distance) P-C4' energy: -56.410 flat angles C4'-P-C4' energy: -55.520 flat angles P-C4'-P energy: -40.519 tors. eta vs tors. theta energy: -74.710 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: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -919.560611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.560611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.960611 (E_RNA) where: Base-Base interactions energy: -565.212 where: short stacking energy: -244.940 Base-Backbone interact. energy: -0.634 local terms energy: -260.114807 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -53.435 flat angles C4'-P-C4' energy: -62.387 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -67.264 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: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -873.629839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.629839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.629839 (E_RNA) where: Base-Base interactions energy: -507.800 where: short stacking energy: -216.166 Base-Backbone interact. energy: -1.646 local terms energy: -274.183816 where: bonds (distance) C4'-P energy: -65.688 bonds (distance) P-C4' energy: -52.805 flat angles C4'-P-C4' energy: -58.007 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -66.040 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: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -781.416077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.416077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.616077 (E_RNA) where: Base-Base interactions energy: -452.646 where: short stacking energy: -199.297 Base-Backbone interact. energy: 1.049 local terms energy: -238.019007 where: bonds (distance) C4'-P energy: -43.741 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -51.768 flat angles P-C4'-P energy: -36.909 tors. eta vs tors. theta energy: -61.039 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: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -687.732202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.732202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.732202 (E_RNA) where: Base-Base interactions energy: -395.599 where: short stacking energy: -186.370 Base-Backbone interact. energy: 2.094 local terms energy: -204.226678 where: bonds (distance) C4'-P energy: -41.313 bonds (distance) P-C4' energy: -37.052 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -44.407 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: 354 Temperature: 1.300000 Total energy: -685.298250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.298250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.698250 (E_RNA) where: Base-Base interactions energy: -394.615 where: short stacking energy: -151.718 Base-Backbone interact. energy: 1.454 local terms energy: -198.537046 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -48.312 flat angles C4'-P-C4' energy: -45.242 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -26.031 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: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -564.329271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.329271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.529271 (E_RNA) where: Base-Base interactions energy: -291.281 where: short stacking energy: -116.751 Base-Backbone interact. energy: -1.026 local terms energy: -180.222257 where: bonds (distance) C4'-P energy: -38.601 bonds (distance) P-C4' energy: -57.217 flat angles C4'-P-C4' energy: -43.778 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -6.133 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: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1071.002208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.002208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.202208 (E_RNA) where: Base-Base interactions energy: -665.832 where: short stacking energy: -292.252 Base-Backbone interact. energy: -2.335 local terms energy: -311.035076 where: bonds (distance) C4'-P energy: -52.911 bonds (distance) P-C4' energy: -60.378 flat angles C4'-P-C4' energy: -60.552 flat angles P-C4'-P energy: -44.041 tors. eta vs tors. theta energy: -93.153 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: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1006.309101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.309101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.709101 (E_RNA) where: Base-Base interactions energy: -632.512 where: short stacking energy: -291.339 Base-Backbone interact. energy: 0.998 local terms energy: -281.195243 where: bonds (distance) C4'-P energy: -54.094 bonds (distance) P-C4' energy: -52.765 flat angles C4'-P-C4' energy: -54.048 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -86.771 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: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1002.823151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.823151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.023151 (E_RNA) where: Base-Base interactions energy: -622.914 where: short stacking energy: -285.933 Base-Backbone interact. energy: -1.099 local terms energy: -287.010566 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -49.683 flat angles C4'-P-C4' energy: -62.949 flat angles P-C4'-P energy: -40.996 tors. eta vs tors. theta energy: -90.460 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: 4, replica: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -968.137639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.137639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.137639 (E_RNA) where: Base-Base interactions energy: -622.770 where: short stacking energy: -254.109 Base-Backbone interact. energy: -0.529 local terms energy: -254.838811 where: bonds (distance) C4'-P energy: -49.667 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -56.955 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -69.791 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: 355 Temperature: 1.100000 Total energy: -933.482318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.482318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.682318 (E_RNA) where: Base-Base interactions energy: -587.980 where: short stacking energy: -262.173 Base-Backbone interact. energy: 0.613 local terms energy: -254.315409 where: bonds (distance) C4'-P energy: -41.527 bonds (distance) P-C4' energy: -50.138 flat angles C4'-P-C4' energy: -60.817 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -74.120 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: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -838.050779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.050779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.250779 (E_RNA) where: Base-Base interactions energy: -511.138 where: short stacking energy: -221.749 Base-Backbone interact. energy: -0.701 local terms energy: -234.411646 where: bonds (distance) C4'-P energy: -48.226 bonds (distance) P-C4' energy: -44.761 flat angles C4'-P-C4' energy: -45.583 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -64.268 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: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -771.383159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.383159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.383159 (E_RNA) where: Base-Base interactions energy: -437.326 where: short stacking energy: -193.301 Base-Backbone interact. energy: -0.761 local terms energy: -243.296056 where: bonds (distance) C4'-P energy: -48.843 bonds (distance) P-C4' energy: -50.706 flat angles C4'-P-C4' energy: -58.646 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -59.203 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: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -678.694424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.694424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.894424 (E_RNA) where: Base-Base interactions energy: -372.581 where: short stacking energy: -160.044 Base-Backbone interact. energy: -1.369 local terms energy: -212.944639 where: bonds (distance) C4'-P energy: -52.437 bonds (distance) P-C4' energy: -48.841 flat angles C4'-P-C4' energy: -39.827 flat angles P-C4'-P energy: -33.480 tors. eta vs tors. theta energy: -38.358 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: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -683.882654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.882654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.882654 (E_RNA) where: Base-Base interactions energy: -399.653 where: short stacking energy: -168.019 Base-Backbone interact. energy: -0.469 local terms energy: -193.760709 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -52.078 flat angles C4'-P-C4' energy: -42.958 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -35.314 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: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -569.634037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.634037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.034037 (E_RNA) where: Base-Base interactions energy: -290.645 where: short stacking energy: -118.011 Base-Backbone interact. energy: -0.100 local terms energy: -185.288609 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -54.884 flat angles C4'-P-C4' energy: -40.154 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -19.835 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: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1064.153420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.153420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.353420 (E_RNA) where: Base-Base interactions energy: -670.119 where: short stacking energy: -285.540 Base-Backbone interact. energy: -0.319 local terms energy: -301.915656 where: bonds (distance) C4'-P energy: -57.397 bonds (distance) P-C4' energy: -53.787 flat angles C4'-P-C4' energy: -59.279 flat angles P-C4'-P energy: -40.800 tors. eta vs tors. theta energy: -90.653 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: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1015.464380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.464380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.864380 (E_RNA) where: Base-Base interactions energy: -638.998 where: short stacking energy: -276.750 Base-Backbone interact. energy: 0.969 local terms energy: -283.834621 where: bonds (distance) C4'-P energy: -50.046 bonds (distance) P-C4' energy: -48.631 flat angles C4'-P-C4' energy: -59.099 flat angles P-C4'-P energy: -39.842 tors. eta vs tors. theta energy: -86.216 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: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1002.878712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.878712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.278712 (E_RNA) where: Base-Base interactions energy: -606.726 where: short stacking energy: -264.144 Base-Backbone interact. energy: -0.011 local terms energy: -302.541918 where: bonds (distance) C4'-P energy: -50.423 bonds (distance) P-C4' energy: -49.719 flat angles C4'-P-C4' energy: -66.938 flat angles P-C4'-P energy: -47.587 tors. eta vs tors. theta energy: -87.874 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: 4, replica: 9 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -982.232278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.232278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.232278 (E_RNA) where: Base-Base interactions energy: -640.265 where: short stacking energy: -258.049 Base-Backbone interact. energy: 4.976 local terms energy: -256.943493 where: bonds (distance) C4'-P energy: -44.495 bonds (distance) P-C4' energy: -47.131 flat angles C4'-P-C4' energy: -60.628 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -74.747 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: 356 Temperature: 1.100000 Total energy: -941.155865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.155865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.955865 (E_RNA) where: Base-Base interactions energy: -589.687 where: short stacking energy: -263.620 Base-Backbone interact. energy: -0.383 local terms energy: -262.885569 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -45.559 flat angles C4'-P-C4' energy: -54.324 flat angles P-C4'-P energy: -45.864 tors. eta vs tors. theta energy: -75.242 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: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -824.824456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.824456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.024456 (E_RNA) where: Base-Base interactions energy: -500.441 where: short stacking energy: -199.893 Base-Backbone interact. energy: -1.049 local terms energy: -231.534559 where: bonds (distance) C4'-P energy: -47.798 bonds (distance) P-C4' energy: -49.493 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -35.093 tors. eta vs tors. theta energy: -55.690 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: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -792.504792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.504792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.704792 (E_RNA) where: Base-Base interactions energy: -465.634 where: short stacking energy: -200.444 Base-Backbone interact. energy: -0.421 local terms energy: -234.649343 where: bonds (distance) C4'-P energy: -56.796 bonds (distance) P-C4' energy: -52.146 flat angles C4'-P-C4' energy: -41.181 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -52.565 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: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -690.339532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.339532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.739532 (E_RNA) where: Base-Base interactions energy: -387.911 where: short stacking energy: -169.504 Base-Backbone interact. energy: -0.746 local terms energy: -208.082696 where: bonds (distance) C4'-P energy: -50.966 bonds (distance) P-C4' energy: -38.012 flat angles C4'-P-C4' energy: -53.568 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -32.161 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: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -630.128193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.128193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.328193 (E_RNA) where: Base-Base interactions energy: -355.180 where: short stacking energy: -159.003 Base-Backbone interact. energy: -0.744 local terms energy: -191.404488 where: bonds (distance) C4'-P energy: -52.513 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -33.609 tors. eta vs tors. theta energy: -30.715 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: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -553.715059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.715059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.515059 (E_RNA) where: Base-Base interactions energy: -309.537 where: short stacking energy: -151.927 Base-Backbone interact. energy: 1.253 local terms energy: -157.231731 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -46.638 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -24.486 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: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1052.106940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.106940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.506940 (E_RNA) where: Base-Base interactions energy: -649.746 where: short stacking energy: -288.066 Base-Backbone interact. energy: -1.191 local terms energy: -307.570191 where: bonds (distance) C4'-P energy: -62.805 bonds (distance) P-C4' energy: -49.943 flat angles C4'-P-C4' energy: -64.341 flat angles P-C4'-P energy: -42.434 tors. eta vs tors. theta energy: -88.047 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: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1013.386394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.386394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.786394 (E_RNA) where: Base-Base interactions energy: -623.540 where: short stacking energy: -281.183 Base-Backbone interact. energy: 0.261 local terms energy: -296.507832 where: bonds (distance) C4'-P energy: -53.548 bonds (distance) P-C4' energy: -51.475 flat angles C4'-P-C4' energy: -57.683 flat angles P-C4'-P energy: -48.621 tors. eta vs tors. theta energy: -85.181 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: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1006.486012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.486012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.686012 (E_RNA) where: Base-Base interactions energy: -632.820 where: short stacking energy: -281.696 Base-Backbone interact. energy: -0.702 local terms energy: -281.164018 where: bonds (distance) C4'-P energy: -52.160 bonds (distance) P-C4' energy: -51.845 flat angles C4'-P-C4' energy: -58.545 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -84.243 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: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1007.399661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.399661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.799661 (E_RNA) where: Base-Base interactions energy: -644.019 where: short stacking energy: -285.782 Base-Backbone interact. energy: -0.691 local terms energy: -269.089916 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -46.584 flat angles C4'-P-C4' energy: -58.343 flat angles P-C4'-P energy: -40.092 tors. eta vs tors. theta energy: -81.609 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: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -948.849196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.849196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.849196 (E_RNA) where: Base-Base interactions energy: -579.613 where: short stacking energy: -249.600 Base-Backbone interact. energy: -0.860 local terms energy: -278.375980 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -54.042 flat angles C4'-P-C4' energy: -54.525 flat angles P-C4'-P energy: -44.269 tors. eta vs tors. theta energy: -79.634 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: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -844.782239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.782239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.582239 (E_RNA) where: Base-Base interactions energy: -526.294 where: short stacking energy: -227.083 Base-Backbone interact. energy: -1.209 local terms energy: -229.079113 where: bonds (distance) C4'-P energy: -47.737 bonds (distance) P-C4' energy: -55.886 flat angles C4'-P-C4' energy: -42.129 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -63.784 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: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -795.890968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.890968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.290968 (E_RNA) where: Base-Base interactions energy: -471.892 where: short stacking energy: -210.839 Base-Backbone interact. energy: -0.599 local terms energy: -229.800337 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -49.309 flat angles P-C4'-P energy: -42.865 tors. eta vs tors. theta energy: -55.700 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: 357 Temperature: 1.250000 Total energy: -703.900700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.900700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.100700 (E_RNA) where: Base-Base interactions energy: -392.537 where: short stacking energy: -181.569 Base-Backbone interact. energy: 0.805 local terms energy: -220.368256 where: bonds (distance) C4'-P energy: -46.778 bonds (distance) P-C4' energy: -38.201 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -46.255 tors. eta vs tors. theta energy: -41.975 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: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -650.979607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.979607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.579607 (E_RNA) where: Base-Base interactions energy: -368.544 where: short stacking energy: -157.486 Base-Backbone interact. energy: 0.181 local terms energy: -196.216034 where: bonds (distance) C4'-P energy: -48.051 bonds (distance) P-C4' energy: -46.672 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -33.597 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: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -560.981072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.981072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.381072 (E_RNA) where: Base-Base interactions energy: -288.227 where: short stacking energy: -128.892 Base-Backbone interact. energy: -1.448 local terms energy: -177.705673 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -29.442 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: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1039.689558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.689558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.089558 (E_RNA) where: Base-Base interactions energy: -653.387 where: short stacking energy: -285.391 Base-Backbone interact. energy: 0.750 local terms energy: -293.453087 where: bonds (distance) C4'-P energy: -53.925 bonds (distance) P-C4' energy: -49.289 flat angles C4'-P-C4' energy: -62.667 flat angles P-C4'-P energy: -43.152 tors. eta vs tors. theta energy: -84.421 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: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1051.717353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.717353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.917353 (E_RNA) where: Base-Base interactions energy: -650.177 where: short stacking energy: -282.592 Base-Backbone interact. energy: 0.974 local terms energy: -310.714000 where: bonds (distance) C4'-P energy: -51.528 bonds (distance) P-C4' energy: -61.163 flat angles C4'-P-C4' energy: -63.729 flat angles P-C4'-P energy: -46.479 tors. eta vs tors. theta energy: -87.814 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: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -991.300860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.300860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.300860 (E_RNA) where: Base-Base interactions energy: -617.987 where: short stacking energy: -269.158 Base-Backbone interact. energy: 1.093 local terms energy: -284.406571 where: bonds (distance) C4'-P energy: -49.979 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -58.915 flat angles P-C4'-P energy: -46.432 tors. eta vs tors. theta energy: -85.387 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: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -996.423256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.423256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.423256 (E_RNA) where: Base-Base interactions energy: -633.528 where: short stacking energy: -259.107 Base-Backbone interact. energy: -0.073 local terms energy: -272.821306 where: bonds (distance) C4'-P energy: -55.045 bonds (distance) P-C4' energy: -50.918 flat angles C4'-P-C4' energy: -57.475 flat angles P-C4'-P energy: -41.368 tors. eta vs tors. theta energy: -68.017 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: 358 Temperature: 1.100000 Total energy: -926.857962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.857962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.257962 (E_RNA) where: Base-Base interactions energy: -564.614 where: short stacking energy: -238.736 Base-Backbone interact. energy: -0.522 local terms energy: -268.122100 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -58.797 flat angles C4'-P-C4' energy: -56.721 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -78.742 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: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -851.630193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.630193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.430193 (E_RNA) where: Base-Base interactions energy: -519.141 where: short stacking energy: -216.606 Base-Backbone interact. energy: 0.322 local terms energy: -244.610729 where: bonds (distance) C4'-P energy: -35.595 bonds (distance) P-C4' energy: -54.154 flat angles C4'-P-C4' energy: -52.626 flat angles P-C4'-P energy: -38.153 tors. eta vs tors. theta energy: -64.083 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: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -752.385780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.385780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.385780 (E_RNA) where: Base-Base interactions energy: -433.436 where: short stacking energy: -182.576 Base-Backbone interact. energy: 0.912 local terms energy: -229.862176 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -54.762 flat angles C4'-P-C4' energy: -48.172 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -53.309 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: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -659.835631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.835631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.235631 (E_RNA) where: Base-Base interactions energy: -378.717 where: short stacking energy: -160.649 Base-Backbone interact. energy: 0.731 local terms energy: -188.249423 where: bonds (distance) C4'-P energy: -37.176 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -44.844 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -40.537 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: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -675.935160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.935160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.335160 (E_RNA) where: Base-Base interactions energy: -398.619 where: short stacking energy: -177.123 Base-Backbone interact. energy: 3.822 local terms energy: -196.538767 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -58.345 flat angles C4'-P-C4' energy: -47.816 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -37.537 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: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -557.979861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.979861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.379861 (E_RNA) where: Base-Base interactions energy: -292.214 where: short stacking energy: -132.965 Base-Backbone interact. energy: -0.871 local terms energy: -171.294827 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -35.334 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -23.298 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: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1055.095592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.095592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.095592 (E_RNA) where: Base-Base interactions energy: -661.441 where: short stacking energy: -293.350 Base-Backbone interact. energy: 0.316 local terms energy: -303.970312 where: bonds (distance) C4'-P energy: -54.592 bonds (distance) P-C4' energy: -61.185 flat angles C4'-P-C4' energy: -58.601 flat angles P-C4'-P energy: -39.016 tors. eta vs tors. theta energy: -90.576 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: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1016.343044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.343044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.743044 (E_RNA) where: Base-Base interactions energy: -614.228 where: short stacking energy: -271.890 Base-Backbone interact. energy: -0.386 local terms energy: -308.128962 where: bonds (distance) C4'-P energy: -56.745 bonds (distance) P-C4' energy: -56.821 flat angles C4'-P-C4' energy: -62.902 flat angles P-C4'-P energy: -43.146 tors. eta vs tors. theta energy: -88.515 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: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1020.796160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.796160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.196160 (E_RNA) where: Base-Base interactions energy: -640.656 where: short stacking energy: -264.536 Base-Backbone interact. energy: -0.318 local terms energy: -286.222142 where: bonds (distance) C4'-P energy: -55.761 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -58.076 flat angles P-C4'-P energy: -39.039 tors. eta vs tors. theta energy: -87.968 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: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1005.819639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.819639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.219639 (E_RNA) where: Base-Base interactions energy: -625.026 where: short stacking energy: -272.719 Base-Backbone interact. energy: -0.466 local terms energy: -286.727849 where: bonds (distance) C4'-P energy: -52.380 bonds (distance) P-C4' energy: -52.406 flat angles C4'-P-C4' energy: -59.447 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -84.433 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: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -930.235175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.235175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.435175 (E_RNA) where: Base-Base interactions energy: -575.082 where: short stacking energy: -256.750 Base-Backbone interact. energy: -0.670 local terms energy: -262.683498 where: bonds (distance) C4'-P energy: -47.152 bonds (distance) P-C4' energy: -48.345 flat angles C4'-P-C4' energy: -59.226 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -76.890 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: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -875.791187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.791187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.591187 (E_RNA) where: Base-Base interactions energy: -556.279 where: short stacking energy: -235.733 Base-Backbone interact. energy: -0.610 local terms energy: -230.702213 where: bonds (distance) C4'-P energy: -48.794 bonds (distance) P-C4' energy: -40.126 flat angles C4'-P-C4' energy: -48.443 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -67.727 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: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -785.393498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.393498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.593498 (E_RNA) where: Base-Base interactions energy: -457.263 where: short stacking energy: -207.542 Base-Backbone interact. energy: -0.828 local terms energy: -235.502416 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -52.131 flat angles C4'-P-C4' energy: -51.971 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -56.532 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: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -686.981657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.981657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.381657 (E_RNA) where: Base-Base interactions energy: -385.858 where: short stacking energy: -175.089 Base-Backbone interact. energy: -0.207 local terms energy: -207.316535 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -39.650 flat angles P-C4'-P energy: -32.877 tors. eta vs tors. theta energy: -38.953 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: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -630.696177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.696177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.896177 (E_RNA) where: Base-Base interactions energy: -362.050 where: short stacking energy: -159.177 Base-Backbone interact. energy: 0.206 local terms energy: -186.052504 where: bonds (distance) C4'-P energy: -42.223 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -28.343 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: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -544.640937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.640937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.640937 (E_RNA) where: Base-Base interactions energy: -303.731 where: short stacking energy: -125.028 Base-Backbone interact. energy: -0.070 local terms energy: -150.840130 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -42.322 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -13.764 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: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1064.722394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.722394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.122394 (E_RNA) where: Base-Base interactions energy: -675.656 where: short stacking energy: -313.454 Base-Backbone interact. energy: -0.998 local terms energy: -294.467827 where: bonds (distance) C4'-P energy: -50.216 bonds (distance) P-C4' energy: -51.475 flat angles C4'-P-C4' energy: -58.171 flat angles P-C4'-P energy: -42.237 tors. eta vs tors. theta energy: -92.369 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: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1024.897094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.897094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.097094 (E_RNA) where: Base-Base interactions energy: -639.050 where: short stacking energy: -282.049 Base-Backbone interact. energy: -0.256 local terms energy: -293.791137 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -59.913 flat angles C4'-P-C4' energy: -61.678 flat angles P-C4'-P energy: -43.325 tors. eta vs tors. theta energy: -83.478 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: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1010.160578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.160578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.560578 (E_RNA) where: Base-Base interactions energy: -632.302 where: short stacking energy: -282.050 Base-Backbone interact. energy: 0.426 local terms energy: -284.684885 where: bonds (distance) C4'-P energy: -41.706 bonds (distance) P-C4' energy: -53.613 flat angles C4'-P-C4' energy: -59.509 flat angles P-C4'-P energy: -43.676 tors. eta vs tors. theta energy: -86.180 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: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -974.029725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.029725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.429725 (E_RNA) where: Base-Base interactions energy: -615.132 where: short stacking energy: -251.592 Base-Backbone interact. energy: 0.790 local terms energy: -266.087456 where: bonds (distance) C4'-P energy: -47.926 bonds (distance) P-C4' energy: -46.787 flat angles C4'-P-C4' energy: -59.628 flat angles P-C4'-P energy: -43.133 tors. eta vs tors. theta energy: -68.613 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: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -893.489298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.489298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.689298 (E_RNA) where: Base-Base interactions energy: -542.268 where: short stacking energy: -237.112 Base-Backbone interact. energy: -0.525 local terms energy: -258.897088 where: bonds (distance) C4'-P energy: -52.394 bonds (distance) P-C4' energy: -49.316 flat angles C4'-P-C4' energy: -53.521 flat angles P-C4'-P energy: -37.616 tors. eta vs tors. theta energy: -66.050 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: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -908.971009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.971009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.371009 (E_RNA) where: Base-Base interactions energy: -540.662 where: short stacking energy: -243.333 Base-Backbone interact. energy: -1.067 local terms energy: -273.641944 where: bonds (distance) C4'-P energy: -50.800 bonds (distance) P-C4' energy: -53.099 flat angles C4'-P-C4' energy: -56.281 flat angles P-C4'-P energy: -39.488 tors. eta vs tors. theta energy: -73.974 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: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -751.895537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.895537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.895537 (E_RNA) where: Base-Base interactions energy: -428.129 where: short stacking energy: -187.982 Base-Backbone interact. energy: -1.111 local terms energy: -232.655741 where: bonds (distance) C4'-P energy: -53.884 bonds (distance) P-C4' energy: -49.816 flat angles C4'-P-C4' energy: -46.310 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -50.281 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: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -678.474669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.474669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.674669 (E_RNA) where: Base-Base interactions energy: -383.851 where: short stacking energy: -175.738 Base-Backbone interact. energy: -2.151 local terms energy: -200.672798 where: bonds (distance) C4'-P energy: -46.136 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -41.288 tors. eta vs tors. theta energy: -36.006 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: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -635.225683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.225683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.425683 (E_RNA) where: Base-Base interactions energy: -357.630 where: short stacking energy: -141.070 Base-Backbone interact. energy: 4.210 local terms energy: -190.005372 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -25.222 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: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -548.111377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.111377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.111377 (E_RNA) where: Base-Base interactions energy: -276.636 where: short stacking energy: -129.961 Base-Backbone interact. energy: -2.448 local terms energy: -179.026952 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -53.396 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -16.687 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: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1066.159569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.159569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.359569 (E_RNA) where: Base-Base interactions energy: -670.515 where: short stacking energy: -300.535 Base-Backbone interact. energy: -2.425 local terms energy: -301.418832 where: bonds (distance) C4'-P energy: -46.455 bonds (distance) P-C4' energy: -58.853 flat angles C4'-P-C4' energy: -64.928 flat angles P-C4'-P energy: -42.155 tors. eta vs tors. theta energy: -89.029 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: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1019.864575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.864575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.264575 (E_RNA) where: Base-Base interactions energy: -631.325 where: short stacking energy: -272.508 Base-Backbone interact. energy: -0.795 local terms energy: -294.144919 where: bonds (distance) C4'-P energy: -59.019 bonds (distance) P-C4' energy: -49.895 flat angles C4'-P-C4' energy: -57.047 flat angles P-C4'-P energy: -41.845 tors. eta vs tors. theta energy: -86.340 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: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1018.458253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.458253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.658253 (E_RNA) where: Base-Base interactions energy: -622.375 where: short stacking energy: -280.432 Base-Backbone interact. energy: -0.152 local terms energy: -304.130815 where: bonds (distance) C4'-P energy: -55.653 bonds (distance) P-C4' energy: -60.095 flat angles C4'-P-C4' energy: -59.779 flat angles P-C4'-P energy: -43.415 tors. eta vs tors. theta energy: -85.189 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: 4, replica: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -976.882682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.882682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.282682 (E_RNA) where: Base-Base interactions energy: -596.398 where: short stacking energy: -230.161 Base-Backbone interact. energy: -0.540 local terms energy: -286.344714 where: bonds (distance) C4'-P energy: -50.388 bonds (distance) P-C4' energy: -58.778 flat angles C4'-P-C4' energy: -61.952 flat angles P-C4'-P energy: -38.723 tors. eta vs tors. theta energy: -76.504 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: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -895.754300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.754300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.754300 (E_RNA) where: Base-Base interactions energy: -552.904 where: short stacking energy: -235.086 Base-Backbone interact. energy: -0.155 local terms energy: -252.695698 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -47.029 flat angles C4'-P-C4' energy: -56.527 flat angles P-C4'-P energy: -35.188 tors. eta vs tors. theta energy: -70.253 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: 361 Temperature: 1.150000 Total energy: -900.244272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.244272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.844272 (E_RNA) where: Base-Base interactions energy: -563.938 where: short stacking energy: -247.112 Base-Backbone interact. energy: 1.290 local terms energy: -251.196332 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -40.036 flat angles C4'-P-C4' energy: -61.537 flat angles P-C4'-P energy: -35.239 tors. eta vs tors. theta energy: -71.968 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: 361 Temperature: 1.200000 Total energy: -780.533091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.533091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.733091 (E_RNA) where: Base-Base interactions energy: -450.154 where: short stacking energy: -203.745 Base-Backbone interact. energy: 0.016 local terms energy: -238.595099 where: bonds (distance) C4'-P energy: -46.414 bonds (distance) P-C4' energy: -56.067 flat angles C4'-P-C4' energy: -47.708 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -59.571 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: 8, replica: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -683.846958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.846958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.246958 (E_RNA) where: Base-Base interactions energy: -375.625 where: short stacking energy: -180.768 Base-Backbone interact. energy: 1.794 local terms energy: -216.415104 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -51.941 flat angles C4'-P-C4' energy: -43.370 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -52.231 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: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -651.373145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.373145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.573145 (E_RNA) where: Base-Base interactions energy: -395.559 where: short stacking energy: -159.068 Base-Backbone interact. energy: 4.504 local terms energy: -177.518333 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -44.541 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -27.231 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: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -560.256412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.256412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.656412 (E_RNA) where: Base-Base interactions energy: -289.029 where: short stacking energy: -124.422 Base-Backbone interact. energy: -0.401 local terms energy: -177.226342 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -52.836 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -21.007 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: 362 Temperature: 0.900000 Total energy: -1042.585645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.585645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.585645 (E_RNA) where: Base-Base interactions energy: -642.711 where: short stacking energy: -284.724 Base-Backbone interact. energy: 0.042 local terms energy: -309.916964 where: bonds (distance) C4'-P energy: -64.526 bonds (distance) P-C4' energy: -50.939 flat angles C4'-P-C4' energy: -58.581 flat angles P-C4'-P energy: -46.650 tors. eta vs tors. theta energy: -89.221 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: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1053.623759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.623759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.823759 (E_RNA) where: Base-Base interactions energy: -662.053 where: short stacking energy: -297.198 Base-Backbone interact. energy: -0.096 local terms energy: -299.674919 where: bonds (distance) C4'-P energy: -49.531 bonds (distance) P-C4' energy: -52.269 flat angles C4'-P-C4' energy: -59.955 flat angles P-C4'-P energy: -44.430 tors. eta vs tors. theta energy: -93.489 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: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -999.688548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.688548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.688548 (E_RNA) where: Base-Base interactions energy: -634.304 where: short stacking energy: -262.949 Base-Backbone interact. energy: -0.764 local terms energy: -274.620788 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -51.788 flat angles C4'-P-C4' energy: -59.787 flat angles P-C4'-P energy: -36.664 tors. eta vs tors. theta energy: -80.079 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: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -975.052478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.052478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.252478 (E_RNA) where: Base-Base interactions energy: -618.486 where: short stacking energy: -257.968 Base-Backbone interact. energy: -0.464 local terms energy: -264.301669 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -47.721 flat angles C4'-P-C4' energy: -57.439 flat angles P-C4'-P energy: -41.219 tors. eta vs tors. theta energy: -71.398 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: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -941.031472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.031472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.031472 (E_RNA) where: Base-Base interactions energy: -589.805 where: short stacking energy: -251.606 Base-Backbone interact. energy: -1.633 local terms energy: -259.593319 where: bonds (distance) C4'-P energy: -44.944 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -56.852 flat angles P-C4'-P energy: -42.132 tors. eta vs tors. theta energy: -75.363 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: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -886.141010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.141010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.541010 (E_RNA) where: Base-Base interactions energy: -538.207 where: short stacking energy: -244.945 Base-Backbone interact. energy: 0.732 local terms energy: -255.065366 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -63.261 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -73.714 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: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -737.281949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.281949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.681949 (E_RNA) where: Base-Base interactions energy: -423.249 where: short stacking energy: -179.995 Base-Backbone interact. energy: 5.666 local terms energy: -226.099439 where: bonds (distance) C4'-P energy: -49.013 bonds (distance) P-C4' energy: -54.022 flat angles C4'-P-C4' energy: -38.631 flat angles P-C4'-P energy: -43.097 tors. eta vs tors. theta energy: -41.336 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: 362 Temperature: 1.250000 Total energy: -641.367162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.367162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.367162 (E_RNA) where: Base-Base interactions energy: -358.693 where: short stacking energy: -154.487 Base-Backbone interact. energy: -0.833 local terms energy: -191.841118 where: bonds (distance) C4'-P energy: -41.847 bonds (distance) P-C4' energy: -40.793 flat angles C4'-P-C4' energy: -54.374 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -29.571 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: 362 Temperature: 1.300000 Total energy: -663.466099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.466099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.266099 (E_RNA) where: Base-Base interactions energy: -384.544 where: short stacking energy: -149.919 Base-Backbone interact. energy: -0.502 local terms energy: -190.220767 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -31.394 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: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -564.863152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.863152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.263152 (E_RNA) where: Base-Base interactions energy: -298.092 where: short stacking energy: -128.923 Base-Backbone interact. energy: -0.877 local terms energy: -172.293772 where: bonds (distance) C4'-P energy: -47.402 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -21.293 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: 363 Temperature: 0.900000 Total energy: -1049.650762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.650762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.050762 (E_RNA) where: Base-Base interactions energy: -667.698 where: short stacking energy: -293.343 Base-Backbone interact. energy: -0.757 local terms energy: -287.596227 where: bonds (distance) C4'-P energy: -50.930 bonds (distance) P-C4' energy: -54.615 flat angles C4'-P-C4' energy: -57.547 flat angles P-C4'-P energy: -39.790 tors. eta vs tors. theta energy: -84.714 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: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1043.303044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.303044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.703044 (E_RNA) where: Base-Base interactions energy: -657.187 where: short stacking energy: -289.143 Base-Backbone interact. energy: 2.924 local terms energy: -295.441022 where: bonds (distance) C4'-P energy: -54.801 bonds (distance) P-C4' energy: -52.975 flat angles C4'-P-C4' energy: -60.449 flat angles P-C4'-P energy: -38.509 tors. eta vs tors. theta energy: -88.707 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: 3, replica: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1002.596845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.596845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.796845 (E_RNA) where: Base-Base interactions energy: -633.805 where: short stacking energy: -270.048 Base-Backbone interact. energy: -0.908 local terms energy: -276.083155 where: bonds (distance) C4'-P energy: -48.532 bonds (distance) P-C4' energy: -51.749 flat angles C4'-P-C4' energy: -56.393 flat angles P-C4'-P energy: -40.818 tors. eta vs tors. theta energy: -78.590 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: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -968.030249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.030249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.230249 (E_RNA) where: Base-Base interactions energy: -599.873 where: short stacking energy: -260.078 Base-Backbone interact. energy: -0.690 local terms energy: -284.667643 where: bonds (distance) C4'-P energy: -48.404 bonds (distance) P-C4' energy: -57.355 flat angles C4'-P-C4' energy: -61.756 flat angles P-C4'-P energy: -40.856 tors. eta vs tors. theta energy: -76.298 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: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -972.901942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.901942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.101942 (E_RNA) where: Base-Base interactions energy: -613.626 where: short stacking energy: -265.521 Base-Backbone interact. energy: -0.543 local terms energy: -266.933384 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -52.176 flat angles C4'-P-C4' energy: -59.123 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -80.885 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: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -890.514980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.514980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.514980 (E_RNA) where: Base-Base interactions energy: -538.919 where: short stacking energy: -229.979 Base-Backbone interact. energy: -0.033 local terms energy: -261.562816 where: bonds (distance) C4'-P energy: -50.756 bonds (distance) P-C4' energy: -56.737 flat angles C4'-P-C4' energy: -51.354 flat angles P-C4'-P energy: -39.320 tors. eta vs tors. theta energy: -63.395 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: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -748.894388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.894388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.094388 (E_RNA) where: Base-Base interactions energy: -437.182 where: short stacking energy: -181.821 Base-Backbone interact. energy: 0.915 local terms energy: -220.827746 where: bonds (distance) C4'-P energy: -37.569 bonds (distance) P-C4' energy: -47.549 flat angles C4'-P-C4' energy: -47.015 flat angles P-C4'-P energy: -42.227 tors. eta vs tors. theta energy: -46.469 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: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -632.225318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.225318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.825318 (E_RNA) where: Base-Base interactions energy: -346.601 where: short stacking energy: -141.617 Base-Backbone interact. energy: -1.679 local terms energy: -197.545075 where: bonds (distance) C4'-P energy: -32.133 bonds (distance) P-C4' energy: -48.167 flat angles C4'-P-C4' energy: -45.052 flat angles P-C4'-P energy: -40.884 tors. eta vs tors. theta energy: -31.310 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: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -654.770192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.770192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.170192 (E_RNA) where: Base-Base interactions energy: -378.422 where: short stacking energy: -148.935 Base-Backbone interact. energy: 0.166 local terms energy: -182.914144 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -39.006 flat angles C4'-P-C4' energy: -45.897 flat angles P-C4'-P energy: -36.276 tors. eta vs tors. theta energy: -20.482 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: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -575.206175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.206175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.206175 (E_RNA) where: Base-Base interactions energy: -313.814 where: short stacking energy: -141.039 Base-Backbone interact. energy: -0.531 local terms energy: -170.861041 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -53.496 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -25.806 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: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1043.242477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.242477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.642477 (E_RNA) where: Base-Base interactions energy: -653.324 where: short stacking energy: -289.762 Base-Backbone interact. energy: 1.180 local terms energy: -297.498402 where: bonds (distance) C4'-P energy: -54.939 bonds (distance) P-C4' energy: -54.279 flat angles C4'-P-C4' energy: -61.010 flat angles P-C4'-P energy: -40.780 tors. eta vs tors. theta energy: -86.490 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: 2, replica: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1047.601378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.601378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.001378 (E_RNA) where: Base-Base interactions energy: -657.279 where: short stacking energy: -292.180 Base-Backbone interact. energy: -0.339 local terms energy: -296.382778 where: bonds (distance) C4'-P energy: -52.141 bonds (distance) P-C4' energy: -55.329 flat angles C4'-P-C4' energy: -64.118 flat angles P-C4'-P energy: -34.971 tors. eta vs tors. theta energy: -89.824 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: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -993.896973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.896973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.896973 (E_RNA) where: Base-Base interactions energy: -618.535 where: short stacking energy: -266.266 Base-Backbone interact. energy: -0.730 local terms energy: -284.632063 where: bonds (distance) C4'-P energy: -44.656 bonds (distance) P-C4' energy: -55.430 flat angles C4'-P-C4' energy: -59.660 flat angles P-C4'-P energy: -48.026 tors. eta vs tors. theta energy: -76.860 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: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -958.799931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.799931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.199931 (E_RNA) where: Base-Base interactions energy: -589.710 where: short stacking energy: -248.448 Base-Backbone interact. energy: 2.836 local terms energy: -278.325649 where: bonds (distance) C4'-P energy: -56.219 bonds (distance) P-C4' energy: -52.625 flat angles C4'-P-C4' energy: -58.289 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -75.960 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: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -955.766425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.766425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.766425 (E_RNA) where: Base-Base interactions energy: -596.516 where: short stacking energy: -260.700 Base-Backbone interact. energy: 0.565 local terms energy: -269.815305 where: bonds (distance) C4'-P energy: -51.681 bonds (distance) P-C4' energy: -54.396 flat angles C4'-P-C4' energy: -58.379 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -75.772 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: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -847.619510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.619510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.019510 (E_RNA) where: Base-Base interactions energy: -495.154 where: short stacking energy: -191.108 Base-Backbone interact. energy: -0.059 local terms energy: -258.806870 where: bonds (distance) C4'-P energy: -56.023 bonds (distance) P-C4' energy: -48.402 flat angles C4'-P-C4' energy: -54.350 flat angles P-C4'-P energy: -40.160 tors. eta vs tors. theta energy: -59.872 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: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -735.562834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.562834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.562834 (E_RNA) where: Base-Base interactions energy: -403.311 where: short stacking energy: -172.296 Base-Backbone interact. energy: 0.023 local terms energy: -242.274831 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -52.607 flat angles C4'-P-C4' energy: -59.143 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -52.147 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: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -633.709351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.709351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.909351 (E_RNA) where: Base-Base interactions energy: -347.552 where: short stacking energy: -171.511 Base-Backbone interact. energy: -0.435 local terms energy: -193.922751 where: bonds (distance) C4'-P energy: -56.243 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -38.253 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -35.510 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: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -646.034486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.034486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.234486 (E_RNA) where: Base-Base interactions energy: -382.993 where: short stacking energy: -144.563 Base-Backbone interact. energy: -1.162 local terms energy: -170.079026 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -22.063 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: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -574.508958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.508958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.708958 (E_RNA) where: Base-Base interactions energy: -304.138 where: short stacking energy: -133.118 Base-Backbone interact. energy: -0.767 local terms energy: -177.803525 where: bonds (distance) C4'-P energy: -35.838 bonds (distance) P-C4' energy: -51.478 flat angles C4'-P-C4' energy: -38.853 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -34.687 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: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1050.444008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.444008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.844008 (E_RNA) where: Base-Base interactions energy: -645.364 where: short stacking energy: -299.653 Base-Backbone interact. energy: -3.979 local terms energy: -307.501191 where: bonds (distance) C4'-P energy: -49.148 bonds (distance) P-C4' energy: -58.513 flat angles C4'-P-C4' energy: -63.997 flat angles P-C4'-P energy: -44.895 tors. eta vs tors. theta energy: -90.948 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: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1050.619830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.619830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.019830 (E_RNA) where: Base-Base interactions energy: -654.313 where: short stacking energy: -287.500 Base-Backbone interact. energy: -1.657 local terms energy: -301.049967 where: bonds (distance) C4'-P energy: -54.955 bonds (distance) P-C4' energy: -52.982 flat angles C4'-P-C4' energy: -60.674 flat angles P-C4'-P energy: -40.884 tors. eta vs tors. theta energy: -91.555 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: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1004.323490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.323490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.523490 (E_RNA) where: Base-Base interactions energy: -631.341 where: short stacking energy: -268.538 Base-Backbone interact. energy: -0.180 local terms energy: -281.002843 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -56.065 flat angles C4'-P-C4' energy: -63.137 flat angles P-C4'-P energy: -39.537 tors. eta vs tors. theta energy: -75.117 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: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -994.701704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.701704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.701704 (E_RNA) where: Base-Base interactions energy: -614.975 where: short stacking energy: -252.227 Base-Backbone interact. energy: -1.313 local terms energy: -288.413971 where: bonds (distance) C4'-P energy: -52.194 bonds (distance) P-C4' energy: -59.244 flat angles C4'-P-C4' energy: -61.239 flat angles P-C4'-P energy: -40.037 tors. eta vs tors. theta energy: -75.700 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: 365 Temperature: 1.100000 Total energy: -971.237112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.237112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.037112 (E_RNA) where: Base-Base interactions energy: -613.176 where: short stacking energy: -256.579 Base-Backbone interact. energy: 1.329 local terms energy: -271.190684 where: bonds (distance) C4'-P energy: -51.140 bonds (distance) P-C4' energy: -47.842 flat angles C4'-P-C4' energy: -54.103 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -84.215 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: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -863.145396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.145396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.745396 (E_RNA) where: Base-Base interactions energy: -526.014 where: short stacking energy: -233.708 Base-Backbone interact. energy: -0.292 local terms energy: -250.439020 where: bonds (distance) C4'-P energy: -45.834 bonds (distance) P-C4' energy: -50.191 flat angles C4'-P-C4' energy: -48.118 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -72.714 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: 365 Temperature: 1.200000 Total energy: -760.437693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.437693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.637693 (E_RNA) where: Base-Base interactions energy: -449.631 where: short stacking energy: -186.095 Base-Backbone interact. energy: 0.899 local terms energy: -219.905520 where: bonds (distance) C4'-P energy: -36.949 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -55.192 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -57.102 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: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -676.090702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.090702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.490702 (E_RNA) where: Base-Base interactions energy: -380.287 where: short stacking energy: -180.721 Base-Backbone interact. energy: 0.082 local terms energy: -202.285130 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -46.590 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -42.795 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: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -674.006762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.006762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.006762 (E_RNA) where: Base-Base interactions energy: -394.579 where: short stacking energy: -166.817 Base-Backbone interact. energy: 0.257 local terms energy: -189.683890 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -50.926 flat angles C4'-P-C4' energy: -37.200 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -34.450 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: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -558.520451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.520451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.720451 (E_RNA) where: Base-Base interactions energy: -285.861 where: short stacking energy: -121.951 Base-Backbone interact. energy: -1.239 local terms energy: -179.620998 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -51.778 flat angles C4'-P-C4' energy: -39.872 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -25.858 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: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1079.184788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.184788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.584788 (E_RNA) where: Base-Base interactions energy: -677.237 where: short stacking energy: -299.908 Base-Backbone interact. energy: 0.303 local terms energy: -308.650977 where: bonds (distance) C4'-P energy: -60.752 bonds (distance) P-C4' energy: -54.040 flat angles C4'-P-C4' energy: -63.193 flat angles P-C4'-P energy: -44.668 tors. eta vs tors. theta energy: -85.998 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: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1036.613205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.613205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.813205 (E_RNA) where: Base-Base interactions energy: -648.056 where: short stacking energy: -297.033 Base-Backbone interact. energy: -0.505 local terms energy: -296.252042 where: bonds (distance) C4'-P energy: -51.755 bonds (distance) P-C4' energy: -56.428 flat angles C4'-P-C4' energy: -58.359 flat angles P-C4'-P energy: -39.911 tors. eta vs tors. theta energy: -89.798 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: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1000.814823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.814823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.214823 (E_RNA) where: Base-Base interactions energy: -606.864 where: short stacking energy: -254.840 Base-Backbone interact. energy: -0.098 local terms energy: -300.252279 where: bonds (distance) C4'-P energy: -54.183 bonds (distance) P-C4' energy: -55.886 flat angles C4'-P-C4' energy: -62.987 flat angles P-C4'-P energy: -46.676 tors. eta vs tors. theta energy: -80.521 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: 4, replica: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -988.600872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.600872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.000872 (E_RNA) where: Base-Base interactions energy: -615.133 where: short stacking energy: -270.883 Base-Backbone interact. energy: -0.137 local terms energy: -279.730771 where: bonds (distance) C4'-P energy: -53.180 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -65.180 flat angles P-C4'-P energy: -37.912 tors. eta vs tors. theta energy: -77.489 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: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -959.195576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.195576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.195576 (E_RNA) where: Base-Base interactions energy: -584.792 where: short stacking energy: -255.507 Base-Backbone interact. energy: -0.504 local terms energy: -283.899225 where: bonds (distance) C4'-P energy: -54.341 bonds (distance) P-C4' energy: -50.129 flat angles C4'-P-C4' energy: -61.363 flat angles P-C4'-P energy: -37.740 tors. eta vs tors. theta energy: -80.326 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: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -832.547969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.547969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.747969 (E_RNA) where: Base-Base interactions energy: -487.934 where: short stacking energy: -223.050 Base-Backbone interact. energy: -0.913 local terms energy: -251.900655 where: bonds (distance) C4'-P energy: -48.361 bonds (distance) P-C4' energy: -47.591 flat angles C4'-P-C4' energy: -48.393 flat angles P-C4'-P energy: -37.435 tors. eta vs tors. theta energy: -70.120 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: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -691.776379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.776379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.976379 (E_RNA) where: Base-Base interactions energy: -374.581 where: short stacking energy: -176.895 Base-Backbone interact. energy: 3.263 local terms energy: -228.658001 where: bonds (distance) C4'-P energy: -50.428 bonds (distance) P-C4' energy: -46.990 flat angles C4'-P-C4' energy: -52.309 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -46.186 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: 8, replica: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -712.867357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.867357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.867357 (E_RNA) where: Base-Base interactions energy: -403.094 where: short stacking energy: -177.221 Base-Backbone interact. energy: 1.123 local terms energy: -220.896402 where: bonds (distance) C4'-P energy: -48.945 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -53.322 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -40.309 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: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -582.681422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.681422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.081422 (E_RNA) where: Base-Base interactions energy: -307.098 where: short stacking energy: -134.406 Base-Backbone interact. energy: 0.710 local terms energy: -182.693449 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -47.516 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -20.422 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: 366 Temperature: 1.350000 Total energy: -670.908391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.908391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.908391 (E_RNA) where: Base-Base interactions energy: -395.260 where: short stacking energy: -153.939 Base-Backbone interact. energy: -0.292 local terms energy: -185.355984 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -30.730 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: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1062.564271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.564271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.164271 (E_RNA) where: Base-Base interactions energy: -667.391 where: short stacking energy: -301.079 Base-Backbone interact. energy: 0.213 local terms energy: -308.985357 where: bonds (distance) C4'-P energy: -61.248 bonds (distance) P-C4' energy: -52.058 flat angles C4'-P-C4' energy: -63.308 flat angles P-C4'-P energy: -43.292 tors. eta vs tors. theta energy: -89.080 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: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -992.017494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.017494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.217494 (E_RNA) where: Base-Base interactions energy: -620.393 where: short stacking energy: -249.749 Base-Backbone interact. energy: -1.234 local terms energy: -278.589956 where: bonds (distance) C4'-P energy: -52.243 bonds (distance) P-C4' energy: -55.005 flat angles C4'-P-C4' energy: -55.312 flat angles P-C4'-P energy: -39.450 tors. eta vs tors. theta energy: -76.579 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: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1013.164097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.164097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.564097 (E_RNA) where: Base-Base interactions energy: -623.102 where: short stacking energy: -271.031 Base-Backbone interact. energy: -0.630 local terms energy: -295.832060 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -55.168 flat angles C4'-P-C4' energy: -64.134 flat angles P-C4'-P energy: -47.819 tors. eta vs tors. theta energy: -86.840 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: 4, replica: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -979.444052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.444052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.644052 (E_RNA) where: Base-Base interactions energy: -610.717 where: short stacking energy: -254.408 Base-Backbone interact. energy: -0.419 local terms energy: -276.507345 where: bonds (distance) C4'-P energy: -55.107 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -58.804 flat angles P-C4'-P energy: -45.003 tors. eta vs tors. theta energy: -77.103 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: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -915.982381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.982381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.182381 (E_RNA) where: Base-Base interactions energy: -567.444 where: short stacking energy: -240.337 Base-Backbone interact. energy: -1.251 local terms energy: -255.487762 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -57.606 flat angles C4'-P-C4' energy: -49.239 flat angles P-C4'-P energy: -38.134 tors. eta vs tors. theta energy: -72.146 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: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -851.713349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.713349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.913349 (E_RNA) where: Base-Base interactions energy: -500.671 where: short stacking energy: -226.070 Base-Backbone interact. energy: 1.025 local terms energy: -260.267208 where: bonds (distance) C4'-P energy: -53.636 bonds (distance) P-C4' energy: -59.899 flat angles C4'-P-C4' energy: -49.304 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -60.559 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: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -665.353676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.353676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.153676 (E_RNA) where: Base-Base interactions energy: -369.366 where: short stacking energy: -153.844 Base-Backbone interact. energy: 2.543 local terms energy: -210.330174 where: bonds (distance) C4'-P energy: -46.201 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -50.966 flat angles P-C4'-P energy: -40.091 tors. eta vs tors. theta energy: -32.565 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: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -722.716902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.716902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.916902 (E_RNA) where: Base-Base interactions energy: -413.098 where: short stacking energy: -187.875 Base-Backbone interact. energy: -0.136 local terms energy: -217.683765 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -45.440 flat angles P-C4'-P energy: -39.243 tors. eta vs tors. theta energy: -46.070 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: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -563.680068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.680068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.080068 (E_RNA) where: Base-Base interactions energy: -284.857 where: short stacking energy: -128.038 Base-Backbone interact. energy: 0.266 local terms energy: -185.488942 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -51.362 flat angles C4'-P-C4' energy: -51.041 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -20.922 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: 367 Temperature: 1.350000 Total energy: -629.553037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.553037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.953037 (E_RNA) where: Base-Base interactions energy: -392.032 where: short stacking energy: -144.116 Base-Backbone interact. energy: 0.728 local terms energy: -144.648938 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -38.391 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -23.065 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: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1057.121598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.121598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.521598 (E_RNA) where: Base-Base interactions energy: -664.168 where: short stacking energy: -292.949 Base-Backbone interact. energy: -0.598 local terms energy: -298.754927 where: bonds (distance) C4'-P energy: -52.768 bonds (distance) P-C4' energy: -53.530 flat angles C4'-P-C4' energy: -61.255 flat angles P-C4'-P energy: -42.026 tors. eta vs tors. theta energy: -89.176 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: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1021.160824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.160824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.960824 (E_RNA) where: Base-Base interactions energy: -639.823 where: short stacking energy: -268.250 Base-Backbone interact. energy: 1.203 local terms energy: -294.339973 where: bonds (distance) C4'-P energy: -52.951 bonds (distance) P-C4' energy: -56.234 flat angles C4'-P-C4' energy: -66.058 flat angles P-C4'-P energy: -44.468 tors. eta vs tors. theta energy: -74.628 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: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1010.081146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.081146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.481146 (E_RNA) where: Base-Base interactions energy: -628.799 where: short stacking energy: -279.316 Base-Backbone interact. energy: -0.257 local terms energy: -287.425882 where: bonds (distance) C4'-P energy: -57.132 bonds (distance) P-C4' energy: -45.644 flat angles C4'-P-C4' energy: -57.604 flat angles P-C4'-P energy: -42.841 tors. eta vs tors. theta energy: -84.205 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: 4, replica: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -981.203880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.203880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.203880 (E_RNA) where: Base-Base interactions energy: -600.167 where: short stacking energy: -253.681 Base-Backbone interact. energy: -1.092 local terms energy: -289.944839 where: bonds (distance) C4'-P energy: -54.245 bonds (distance) P-C4' energy: -60.228 flat angles C4'-P-C4' energy: -64.081 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -78.183 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: 368 Temperature: 1.100000 Total energy: -932.906305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.906305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.106305 (E_RNA) where: Base-Base interactions energy: -568.005 where: short stacking energy: -234.309 Base-Backbone interact. energy: -0.930 local terms energy: -272.170817 where: bonds (distance) C4'-P energy: -51.041 bonds (distance) P-C4' energy: -45.073 flat angles C4'-P-C4' energy: -67.765 flat angles P-C4'-P energy: -38.617 tors. eta vs tors. theta energy: -69.674 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: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -849.615464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.615464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.815464 (E_RNA) where: Base-Base interactions energy: -510.712 where: short stacking energy: -222.428 Base-Backbone interact. energy: -1.171 local terms energy: -245.933179 where: bonds (distance) C4'-P energy: -47.426 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -63.132 flat angles P-C4'-P energy: -35.277 tors. eta vs tors. theta energy: -62.589 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: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -722.036510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.036510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.436510 (E_RNA) where: Base-Base interactions energy: -415.422 where: short stacking energy: -174.312 Base-Backbone interact. energy: -0.391 local terms energy: -212.623006 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -47.039 flat angles C4'-P-C4' energy: -48.434 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -39.792 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: 368 Temperature: 1.250000 Total energy: -673.047262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.047262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.247262 (E_RNA) where: Base-Base interactions energy: -371.386 where: short stacking energy: -171.694 Base-Backbone interact. energy: 0.895 local terms energy: -210.755816 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -44.863 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -45.735 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: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -668.399466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.399466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.999466 (E_RNA) where: Base-Base interactions energy: -402.694 where: short stacking energy: -156.266 Base-Backbone interact. energy: 1.569 local terms energy: -180.874400 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -51.416 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -31.517 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: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -555.200610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.200610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.800610 (E_RNA) where: Base-Base interactions energy: -271.842 where: short stacking energy: -128.980 Base-Backbone interact. energy: -0.488 local terms energy: -196.470803 where: bonds (distance) C4'-P energy: -55.534 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -49.902 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -27.065 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: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1083.508846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.508846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.908846 (E_RNA) where: Base-Base interactions energy: -671.979 where: short stacking energy: -310.443 Base-Backbone interact. energy: -0.023 local terms energy: -317.906103 where: bonds (distance) C4'-P energy: -62.300 bonds (distance) P-C4' energy: -53.638 flat angles C4'-P-C4' energy: -65.870 flat angles P-C4'-P energy: -45.316 tors. eta vs tors. theta energy: -90.782 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: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1018.159570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.159570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.559570 (E_RNA) where: Base-Base interactions energy: -631.143 where: short stacking energy: -288.085 Base-Backbone interact. energy: -1.269 local terms energy: -292.147593 where: bonds (distance) C4'-P energy: -57.501 bonds (distance) P-C4' energy: -52.964 flat angles C4'-P-C4' energy: -59.464 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -87.874 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: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1007.639822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.639822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.039822 (E_RNA) where: Base-Base interactions energy: -622.732 where: short stacking energy: -271.332 Base-Backbone interact. energy: -0.557 local terms energy: -290.751565 where: bonds (distance) C4'-P energy: -51.537 bonds (distance) P-C4' energy: -51.500 flat angles C4'-P-C4' energy: -63.643 flat angles P-C4'-P energy: -42.572 tors. eta vs tors. theta energy: -81.499 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: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -992.964504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.964504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.164504 (E_RNA) where: Base-Base interactions energy: -608.756 where: short stacking energy: -282.599 Base-Backbone interact. energy: -0.090 local terms energy: -292.317886 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -51.943 flat angles C4'-P-C4' energy: -64.113 flat angles P-C4'-P energy: -44.282 tors. eta vs tors. theta energy: -88.383 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: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -957.167494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.167494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.567494 (E_RNA) where: Base-Base interactions energy: -588.023 where: short stacking energy: -247.577 Base-Backbone interact. energy: -2.197 local terms energy: -273.347884 where: bonds (distance) C4'-P energy: -50.687 bonds (distance) P-C4' energy: -42.817 flat angles C4'-P-C4' energy: -61.889 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -80.190 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: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -842.328965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.328965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.728965 (E_RNA) where: Base-Base interactions energy: -482.739 where: short stacking energy: -210.796 Base-Backbone interact. energy: -0.667 local terms energy: -265.323010 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -61.022 flat angles C4'-P-C4' energy: -57.372 flat angles P-C4'-P energy: -40.248 tors. eta vs tors. theta energy: -62.049 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: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -744.384861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.384861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.784861 (E_RNA) where: Base-Base interactions energy: -421.773 where: short stacking energy: -192.595 Base-Backbone interact. energy: -1.070 local terms energy: -227.942408 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -52.692 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -49.520 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: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -686.576365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.576365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.776365 (E_RNA) where: Base-Base interactions energy: -404.940 where: short stacking energy: -169.973 Base-Backbone interact. energy: 0.264 local terms energy: -190.100948 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -48.609 flat angles C4'-P-C4' energy: -49.390 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -30.380 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: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -678.439435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.439435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.839435 (E_RNA) where: Base-Base interactions energy: -384.314 where: short stacking energy: -190.672 Base-Backbone interact. energy: -0.591 local terms energy: -199.934943 where: bonds (distance) C4'-P energy: -41.420 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -51.850 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -41.105 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: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -605.999634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.999634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.399634 (E_RNA) where: Base-Base interactions energy: -307.936 where: short stacking energy: -137.013 Base-Backbone interact. energy: -2.208 local terms energy: -202.255139 where: bonds (distance) C4'-P energy: -53.826 bonds (distance) P-C4' energy: -54.306 flat angles C4'-P-C4' energy: -45.052 flat angles P-C4'-P energy: -30.902 tors. eta vs tors. theta energy: -18.169 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: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1071.020385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.020385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.220385 (E_RNA) where: Base-Base interactions energy: -676.380 where: short stacking energy: -300.917 Base-Backbone interact. energy: -0.990 local terms energy: -301.850064 where: bonds (distance) C4'-P energy: -55.420 bonds (distance) P-C4' energy: -51.013 flat angles C4'-P-C4' energy: -62.250 flat angles P-C4'-P energy: -43.042 tors. eta vs tors. theta energy: -90.125 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: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1031.351465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.351465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.551465 (E_RNA) where: Base-Base interactions energy: -636.151 where: short stacking energy: -277.014 Base-Backbone interact. energy: -0.864 local terms energy: -302.536326 where: bonds (distance) C4'-P energy: -55.389 bonds (distance) P-C4' energy: -47.899 flat angles C4'-P-C4' energy: -64.479 flat angles P-C4'-P energy: -52.988 tors. eta vs tors. theta energy: -81.782 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: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1005.636168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.636168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.036168 (E_RNA) where: Base-Base interactions energy: -625.063 where: short stacking energy: -260.931 Base-Backbone interact. energy: -0.949 local terms energy: -286.024079 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -58.029 flat angles C4'-P-C4' energy: -61.839 flat angles P-C4'-P energy: -37.658 tors. eta vs tors. theta energy: -82.128 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: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1020.278066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.278066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.478066 (E_RNA) where: Base-Base interactions energy: -634.758 where: short stacking energy: -278.712 Base-Backbone interact. energy: -0.689 local terms energy: -293.031379 where: bonds (distance) C4'-P energy: -52.034 bonds (distance) P-C4' energy: -53.006 flat angles C4'-P-C4' energy: -59.660 flat angles P-C4'-P energy: -41.325 tors. eta vs tors. theta energy: -87.006 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: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -950.517521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.517521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.317521 (E_RNA) where: Base-Base interactions energy: -580.991 where: short stacking energy: -265.884 Base-Backbone interact. energy: -0.684 local terms energy: -280.642903 where: bonds (distance) C4'-P energy: -44.489 bonds (distance) P-C4' energy: -58.576 flat angles C4'-P-C4' energy: -62.002 flat angles P-C4'-P energy: -39.043 tors. eta vs tors. theta energy: -76.533 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: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -850.810667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.810667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.210667 (E_RNA) where: Base-Base interactions energy: -491.957 where: short stacking energy: -233.885 Base-Backbone interact. energy: -0.098 local terms energy: -265.156289 where: bonds (distance) C4'-P energy: -43.189 bonds (distance) P-C4' energy: -54.101 flat angles C4'-P-C4' energy: -58.980 flat angles P-C4'-P energy: -48.219 tors. eta vs tors. theta energy: -60.667 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: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -727.967676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.967676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.167676 (E_RNA) where: Base-Base interactions energy: -430.608 where: short stacking energy: -175.365 Base-Backbone interact. energy: -1.170 local terms energy: -204.389290 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -36.224 flat angles C4'-P-C4' energy: -48.765 flat angles P-C4'-P energy: -37.187 tors. eta vs tors. theta energy: -39.195 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: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -735.744948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.744948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.544948 (E_RNA) where: Base-Base interactions energy: -430.072 where: short stacking energy: -190.428 Base-Backbone interact. energy: 0.052 local terms energy: -217.524169 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -46.496 flat angles C4'-P-C4' energy: -51.998 flat angles P-C4'-P energy: -38.849 tors. eta vs tors. theta energy: -46.031 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: 370 Temperature: 1.300000 Total energy: -653.465677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.465677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.665677 (E_RNA) where: Base-Base interactions energy: -346.024 where: short stacking energy: -147.755 Base-Backbone interact. energy: -1.425 local terms energy: -214.216994 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -56.698 flat angles C4'-P-C4' energy: -49.037 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -38.953 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: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -572.265903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.265903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.065903 (E_RNA) where: Base-Base interactions energy: -322.181 where: short stacking energy: -136.566 Base-Backbone interact. energy: 5.407 local terms energy: -167.291316 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -44.541 flat angles C4'-P-C4' energy: -45.526 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -30.119 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: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1070.356845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.356845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.756845 (E_RNA) where: Base-Base interactions energy: -678.498 where: short stacking energy: -293.068 Base-Backbone interact. energy: 0.925 local terms energy: -299.184213 where: bonds (distance) C4'-P energy: -51.905 bonds (distance) P-C4' energy: -59.266 flat angles C4'-P-C4' energy: -59.814 flat angles P-C4'-P energy: -42.886 tors. eta vs tors. theta energy: -85.314 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: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1029.207831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.207831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.607831 (E_RNA) where: Base-Base interactions energy: -639.946 where: short stacking energy: -271.606 Base-Backbone interact. energy: -0.135 local terms energy: -295.527543 where: bonds (distance) C4'-P energy: -55.689 bonds (distance) P-C4' energy: -54.333 flat angles C4'-P-C4' energy: -60.966 flat angles P-C4'-P energy: -43.499 tors. eta vs tors. theta energy: -81.042 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: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -981.056461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.056461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.056461 (E_RNA) where: Base-Base interactions energy: -626.148 where: short stacking energy: -265.635 Base-Backbone interact. energy: -1.190 local terms energy: -263.718757 where: bonds (distance) C4'-P energy: -48.688 bonds (distance) P-C4' energy: -53.840 flat angles C4'-P-C4' energy: -52.844 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -74.990 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: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -983.128254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.128254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.328254 (E_RNA) where: Base-Base interactions energy: -602.316 where: short stacking energy: -268.705 Base-Backbone interact. energy: -0.619 local terms energy: -288.393139 where: bonds (distance) C4'-P energy: -50.112 bonds (distance) P-C4' energy: -48.424 flat angles C4'-P-C4' energy: -59.815 flat angles P-C4'-P energy: -46.792 tors. eta vs tors. theta energy: -83.250 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: 5, replica: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -941.025138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.025138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.425138 (E_RNA) where: Base-Base interactions energy: -594.455 where: short stacking energy: -254.335 Base-Backbone interact. energy: 1.328 local terms energy: -254.297946 where: bonds (distance) C4'-P energy: -49.474 bonds (distance) P-C4' energy: -51.072 flat angles C4'-P-C4' energy: -52.061 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -74.649 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: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -861.091508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.091508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.691508 (E_RNA) where: Base-Base interactions energy: -513.683 where: short stacking energy: -225.169 Base-Backbone interact. energy: -1.371 local terms energy: -259.636887 where: bonds (distance) C4'-P energy: -49.814 bonds (distance) P-C4' energy: -52.906 flat angles C4'-P-C4' energy: -57.567 flat angles P-C4'-P energy: -35.797 tors. eta vs tors. theta energy: -63.553 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: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -723.484577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.484577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.284577 (E_RNA) where: Base-Base interactions energy: -430.229 where: short stacking energy: -185.182 Base-Backbone interact. energy: 0.015 local terms energy: -205.070753 where: bonds (distance) C4'-P energy: -46.922 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -49.380 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -40.902 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: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -773.665843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.665843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.865843 (E_RNA) where: Base-Base interactions energy: -463.188 where: short stacking energy: -202.338 Base-Backbone interact. energy: -0.389 local terms energy: -218.288320 where: bonds (distance) C4'-P energy: -39.911 bonds (distance) P-C4' energy: -52.559 flat angles C4'-P-C4' energy: -41.783 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -52.299 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: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -670.106177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.106177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.306177 (E_RNA) where: Base-Base interactions energy: -365.622 where: short stacking energy: -171.018 Base-Backbone interact. energy: -0.912 local terms energy: -211.771947 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -34.904 tors. eta vs tors. theta energy: -46.531 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: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -549.594866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.594866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.594866 (E_RNA) where: Base-Base interactions energy: -297.760 where: short stacking energy: -123.306 Base-Backbone interact. energy: -1.191 local terms energy: -160.643703 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -16.093 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: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1074.222818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.222818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.622818 (E_RNA) where: Base-Base interactions energy: -665.542 where: short stacking energy: -289.322 Base-Backbone interact. energy: -0.285 local terms energy: -314.795732 where: bonds (distance) C4'-P energy: -56.479 bonds (distance) P-C4' energy: -56.260 flat angles C4'-P-C4' energy: -62.165 flat angles P-C4'-P energy: -48.816 tors. eta vs tors. theta energy: -91.075 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: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1020.125310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.125310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.525310 (E_RNA) where: Base-Base interactions energy: -648.155 where: short stacking energy: -274.542 Base-Backbone interact. energy: -0.218 local terms energy: -278.152582 where: bonds (distance) C4'-P energy: -53.416 bonds (distance) P-C4' energy: -54.446 flat angles C4'-P-C4' energy: -54.211 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -82.423 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: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -997.789155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.789155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.189155 (E_RNA) where: Base-Base interactions energy: -621.419 where: short stacking energy: -267.614 Base-Backbone interact. energy: -0.173 local terms energy: -282.597629 where: bonds (distance) C4'-P energy: -50.459 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -64.309 flat angles P-C4'-P energy: -39.289 tors. eta vs tors. theta energy: -83.487 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: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -989.192314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.192314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.392314 (E_RNA) where: Base-Base interactions energy: -607.495 where: short stacking energy: -252.468 Base-Backbone interact. energy: 0.009 local terms energy: -289.906217 where: bonds (distance) C4'-P energy: -57.625 bonds (distance) P-C4' energy: -51.393 flat angles C4'-P-C4' energy: -61.010 flat angles P-C4'-P energy: -48.371 tors. eta vs tors. theta energy: -71.507 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: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -938.523899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.523899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.523899 (E_RNA) where: Base-Base interactions energy: -590.363 where: short stacking energy: -245.088 Base-Backbone interact. energy: -1.065 local terms energy: -257.095807 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -56.813 flat angles C4'-P-C4' energy: -54.293 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -66.782 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: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -863.238259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.238259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.638259 (E_RNA) where: Base-Base interactions energy: -513.797 where: short stacking energy: -222.967 Base-Backbone interact. energy: -2.841 local terms energy: -252.999582 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -50.870 flat angles C4'-P-C4' energy: -56.861 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -64.361 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: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -765.954255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.954255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.354255 (E_RNA) where: Base-Base interactions energy: -440.378 where: short stacking energy: -182.196 Base-Backbone interact. energy: -2.175 local terms energy: -229.801871 where: bonds (distance) C4'-P energy: -51.553 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -54.283 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -48.044 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: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -757.110887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.110887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.910887 (E_RNA) where: Base-Base interactions energy: -439.462 where: short stacking energy: -182.967 Base-Backbone interact. energy: -0.879 local terms energy: -228.570115 where: bonds (distance) C4'-P energy: -53.558 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -56.693 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -47.245 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: 372 Temperature: 1.300000 Total energy: -647.787794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.787794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.987794 (E_RNA) where: Base-Base interactions energy: -342.047 where: short stacking energy: -160.671 Base-Backbone interact. energy: 3.847 local terms energy: -217.788075 where: bonds (distance) C4'-P energy: -51.982 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -48.531 flat angles P-C4'-P energy: -37.474 tors. eta vs tors. theta energy: -34.472 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: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -557.052155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.052155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.052155 (E_RNA) where: Base-Base interactions energy: -306.595 where: short stacking energy: -131.822 Base-Backbone interact. energy: 0.623 local terms energy: -161.080224 where: bonds (distance) C4'-P energy: -35.515 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -44.219 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -13.933 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: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1076.477450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.477450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.677450 (E_RNA) where: Base-Base interactions energy: -676.866 where: short stacking energy: -298.199 Base-Backbone interact. energy: -0.875 local terms energy: -306.936133 where: bonds (distance) C4'-P energy: -60.431 bonds (distance) P-C4' energy: -58.895 flat angles C4'-P-C4' energy: -60.247 flat angles P-C4'-P energy: -38.074 tors. eta vs tors. theta energy: -89.288 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: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1018.681033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.681033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.881033 (E_RNA) where: Base-Base interactions energy: -630.313 where: short stacking energy: -279.292 Base-Backbone interact. energy: 0.063 local terms energy: -296.631004 where: bonds (distance) C4'-P energy: -54.819 bonds (distance) P-C4' energy: -55.768 flat angles C4'-P-C4' energy: -59.754 flat angles P-C4'-P energy: -44.434 tors. eta vs tors. theta energy: -81.855 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: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1005.484294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.484294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.884294 (E_RNA) where: Base-Base interactions energy: -622.551 where: short stacking energy: -258.230 Base-Backbone interact. energy: -1.191 local terms energy: -288.142554 where: bonds (distance) C4'-P energy: -55.015 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -62.605 flat angles P-C4'-P energy: -38.969 tors. eta vs tors. theta energy: -86.677 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: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -972.254433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.254433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.454433 (E_RNA) where: Base-Base interactions energy: -617.911 where: short stacking energy: -254.018 Base-Backbone interact. energy: -0.980 local terms energy: -261.563500 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -53.059 flat angles C4'-P-C4' energy: -61.724 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -76.646 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: 5, replica: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -930.422666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.422666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.622666 (E_RNA) where: Base-Base interactions energy: -574.071 where: short stacking energy: -243.327 Base-Backbone interact. energy: 0.481 local terms energy: -265.032401 where: bonds (distance) C4'-P energy: -51.890 bonds (distance) P-C4' energy: -53.845 flat angles C4'-P-C4' energy: -58.881 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -69.666 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: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -832.632429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.632429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.832429 (E_RNA) where: Base-Base interactions energy: -502.944 where: short stacking energy: -218.960 Base-Backbone interact. energy: -0.464 local terms energy: -237.424685 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -51.435 flat angles C4'-P-C4' energy: -57.275 flat angles P-C4'-P energy: -34.914 tors. eta vs tors. theta energy: -57.470 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: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -791.161889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.161889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.161889 (E_RNA) where: Base-Base interactions energy: -472.210 where: short stacking energy: -208.575 Base-Backbone interact. energy: 0.305 local terms energy: -229.257017 where: bonds (distance) C4'-P energy: -49.694 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -51.031 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -54.660 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: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -706.746716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.746716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.746716 (E_RNA) where: Base-Base interactions energy: -394.242 where: short stacking energy: -177.655 Base-Backbone interact. energy: 1.451 local terms energy: -223.955534 where: bonds (distance) C4'-P energy: -47.488 bonds (distance) P-C4' energy: -50.460 flat angles C4'-P-C4' energy: -53.343 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -43.810 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: 373 Temperature: 1.300000 Total energy: -624.930228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.930228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.130228 (E_RNA) where: Base-Base interactions energy: -343.593 where: short stacking energy: -150.475 Base-Backbone interact. energy: -1.334 local terms energy: -188.203873 where: bonds (distance) C4'-P energy: -39.168 bonds (distance) P-C4' energy: -45.228 flat angles C4'-P-C4' energy: -46.500 flat angles P-C4'-P energy: -29.546 tors. eta vs tors. theta energy: -27.762 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: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -601.554237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.554237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.954237 (E_RNA) where: Base-Base interactions energy: -312.129 where: short stacking energy: -133.391 Base-Backbone interact. energy: 0.509 local terms energy: -196.334788 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -60.685 flat angles C4'-P-C4' energy: -41.946 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -24.610 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: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1081.704206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.704206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.104206 (E_RNA) where: Base-Base interactions energy: -676.185 where: short stacking energy: -307.102 Base-Backbone interact. energy: -0.234 local terms energy: -311.685044 where: bonds (distance) C4'-P energy: -52.196 bonds (distance) P-C4' energy: -62.668 flat angles C4'-P-C4' energy: -59.119 flat angles P-C4'-P energy: -46.350 tors. eta vs tors. theta energy: -91.353 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: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1027.758113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.758113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.158113 (E_RNA) where: Base-Base interactions energy: -646.471 where: short stacking energy: -283.644 Base-Backbone interact. energy: 1.872 local terms energy: -289.559229 where: bonds (distance) C4'-P energy: -58.853 bonds (distance) P-C4' energy: -51.805 flat angles C4'-P-C4' energy: -60.075 flat angles P-C4'-P energy: -38.328 tors. eta vs tors. theta energy: -80.499 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: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -965.514370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.514370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.914370 (E_RNA) where: Base-Base interactions energy: -606.944 where: short stacking energy: -254.058 Base-Backbone interact. energy: -0.468 local terms energy: -264.502433 where: bonds (distance) C4'-P energy: -54.350 bonds (distance) P-C4' energy: -51.361 flat angles C4'-P-C4' energy: -55.533 flat angles P-C4'-P energy: -38.702 tors. eta vs tors. theta energy: -64.556 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: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -990.240373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.240373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.440373 (E_RNA) where: Base-Base interactions energy: -627.943 where: short stacking energy: -263.583 Base-Backbone interact. energy: -0.635 local terms energy: -269.861908 where: bonds (distance) C4'-P energy: -49.629 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -50.440 flat angles P-C4'-P energy: -38.264 tors. eta vs tors. theta energy: -84.566 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: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -934.740982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.740982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.740982 (E_RNA) where: Base-Base interactions energy: -603.154 where: short stacking energy: -248.837 Base-Backbone interact. energy: -0.029 local terms energy: -241.557801 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -48.894 flat angles C4'-P-C4' energy: -54.573 flat angles P-C4'-P energy: -38.044 tors. eta vs tors. theta energy: -68.161 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: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -847.594694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.594694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.394694 (E_RNA) where: Base-Base interactions energy: -535.500 where: short stacking energy: -237.340 Base-Backbone interact. energy: 1.239 local terms energy: -225.133884 where: bonds (distance) C4'-P energy: -48.670 bonds (distance) P-C4' energy: -41.623 flat angles C4'-P-C4' energy: -48.353 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -62.676 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: 7, replica: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -758.339633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.339633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.939633 (E_RNA) where: Base-Base interactions energy: -449.425 where: short stacking energy: -189.819 Base-Backbone interact. energy: -1.120 local terms energy: -221.395212 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -50.979 flat angles P-C4'-P energy: -31.760 tors. eta vs tors. theta energy: -45.914 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: 374 Temperature: 1.250000 Total energy: -711.793101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.793101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.593101 (E_RNA) where: Base-Base interactions energy: -421.303 where: short stacking energy: -178.691 Base-Backbone interact. energy: -1.768 local terms energy: -200.521750 where: bonds (distance) C4'-P energy: -51.136 bonds (distance) P-C4' energy: -41.684 flat angles C4'-P-C4' energy: -50.518 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -35.169 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: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -615.706169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.706169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.506169 (E_RNA) where: Base-Base interactions energy: -316.917 where: short stacking energy: -145.847 Base-Backbone interact. energy: 0.662 local terms energy: -211.251158 where: bonds (distance) C4'-P energy: -51.569 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -48.898 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -35.904 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: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -583.822096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.822096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.222096 (E_RNA) where: Base-Base interactions energy: -312.812 where: short stacking energy: -134.597 Base-Backbone interact. energy: 5.499 local terms energy: -182.908930 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -45.150 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -28.594 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: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1078.125886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.125886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.525886 (E_RNA) where: Base-Base interactions energy: -676.791 where: short stacking energy: -306.950 Base-Backbone interact. energy: -0.925 local terms energy: -306.809074 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -62.957 flat angles C4'-P-C4' energy: -66.682 flat angles P-C4'-P energy: -39.088 tors. eta vs tors. theta energy: -92.843 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: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1017.316481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.316481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.716481 (E_RNA) where: Base-Base interactions energy: -635.320 where: short stacking energy: -277.983 Base-Backbone interact. energy: 0.561 local terms energy: -288.958088 where: bonds (distance) C4'-P energy: -56.328 bonds (distance) P-C4' energy: -51.188 flat angles C4'-P-C4' energy: -56.377 flat angles P-C4'-P energy: -47.274 tors. eta vs tors. theta energy: -77.790 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: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -964.463078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.463078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.863078 (E_RNA) where: Base-Base interactions energy: -588.801 where: short stacking energy: -258.870 Base-Backbone interact. energy: -0.297 local terms energy: -281.764736 where: bonds (distance) C4'-P energy: -57.328 bonds (distance) P-C4' energy: -56.032 flat angles C4'-P-C4' energy: -52.754 flat angles P-C4'-P energy: -41.669 tors. eta vs tors. theta energy: -73.982 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: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -947.852112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.852112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.252112 (E_RNA) where: Base-Base interactions energy: -588.686 where: short stacking energy: -253.255 Base-Backbone interact. energy: -1.671 local terms energy: -263.894634 where: bonds (distance) C4'-P energy: -47.176 bonds (distance) P-C4' energy: -52.708 flat angles C4'-P-C4' energy: -56.758 flat angles P-C4'-P energy: -35.371 tors. eta vs tors. theta energy: -71.881 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: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -941.799971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.799971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.199971 (E_RNA) where: Base-Base interactions energy: -579.453 where: short stacking energy: -239.362 Base-Backbone interact. energy: -0.464 local terms energy: -268.282835 where: bonds (distance) C4'-P energy: -56.082 bonds (distance) P-C4' energy: -48.190 flat angles C4'-P-C4' energy: -53.676 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -77.726 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: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -862.391075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.391075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.791075 (E_RNA) where: Base-Base interactions energy: -524.258 where: short stacking energy: -240.581 Base-Backbone interact. energy: -1.924 local terms energy: -242.609225 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -48.818 flat angles C4'-P-C4' energy: -53.434 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -69.319 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: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -740.627649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.627649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.627649 (E_RNA) where: Base-Base interactions energy: -422.905 where: short stacking energy: -190.691 Base-Backbone interact. energy: 0.769 local terms energy: -228.492120 where: bonds (distance) C4'-P energy: -46.169 bonds (distance) P-C4' energy: -58.965 flat angles C4'-P-C4' energy: -54.734 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -43.783 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: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -711.049925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.049925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.649925 (E_RNA) where: Base-Base interactions energy: -415.414 where: short stacking energy: -174.487 Base-Backbone interact. energy: 1.711 local terms energy: -210.947554 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -50.780 flat angles C4'-P-C4' energy: -44.590 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -37.917 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: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -615.603263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.603263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.003263 (E_RNA) where: Base-Base interactions energy: -342.098 where: short stacking energy: -151.347 Base-Backbone interact. energy: 0.332 local terms energy: -180.237411 where: bonds (distance) C4'-P energy: -50.608 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -41.135 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -32.058 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: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -581.851764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.851764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.051764 (E_RNA) where: Base-Base interactions energy: -303.216 where: short stacking energy: -121.185 Base-Backbone interact. energy: -1.060 local terms energy: -185.775587 where: bonds (distance) C4'-P energy: -46.336 bonds (distance) P-C4' energy: -50.056 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -18.329 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: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1074.460498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.460498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.860498 (E_RNA) where: Base-Base interactions energy: -662.475 where: short stacking energy: -294.095 Base-Backbone interact. energy: -1.726 local terms energy: -316.659529 where: bonds (distance) C4'-P energy: -57.207 bonds (distance) P-C4' energy: -53.035 flat angles C4'-P-C4' energy: -64.016 flat angles P-C4'-P energy: -51.303 tors. eta vs tors. theta energy: -91.099 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: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1030.396743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.396743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.796743 (E_RNA) where: Base-Base interactions energy: -646.736 where: short stacking energy: -289.286 Base-Backbone interact. energy: -3.147 local terms energy: -286.913771 where: bonds (distance) C4'-P energy: -55.969 bonds (distance) P-C4' energy: -53.078 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -42.205 tors. eta vs tors. theta energy: -87.376 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: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -966.576063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.576063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.776063 (E_RNA) where: Base-Base interactions energy: -612.365 where: short stacking energy: -259.226 Base-Backbone interact. energy: -0.562 local terms energy: -261.849032 where: bonds (distance) C4'-P energy: -49.057 bonds (distance) P-C4' energy: -38.216 flat angles C4'-P-C4' energy: -56.545 flat angles P-C4'-P energy: -42.894 tors. eta vs tors. theta energy: -75.138 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: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -948.628772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.628772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.828772 (E_RNA) where: Base-Base interactions energy: -593.357 where: short stacking energy: -260.478 Base-Backbone interact. energy: -0.784 local terms energy: -262.687805 where: bonds (distance) C4'-P energy: -50.751 bonds (distance) P-C4' energy: -42.024 flat angles C4'-P-C4' energy: -58.648 flat angles P-C4'-P energy: -38.084 tors. eta vs tors. theta energy: -73.181 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: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -931.174065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.174065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.374065 (E_RNA) where: Base-Base interactions energy: -582.317 where: short stacking energy: -253.712 Base-Backbone interact. energy: -0.552 local terms energy: -256.504760 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -48.902 flat angles C4'-P-C4' energy: -51.657 flat angles P-C4'-P energy: -38.578 tors. eta vs tors. theta energy: -72.277 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: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -882.487808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.487808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.887808 (E_RNA) where: Base-Base interactions energy: -525.918 where: short stacking energy: -245.069 Base-Backbone interact. energy: -1.370 local terms energy: -261.599819 where: bonds (distance) C4'-P energy: -50.818 bonds (distance) P-C4' energy: -51.269 flat angles C4'-P-C4' energy: -55.016 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -70.722 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: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -769.349564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.349564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.749564 (E_RNA) where: Base-Base interactions energy: -458.454 where: short stacking energy: -193.660 Base-Backbone interact. energy: 0.353 local terms energy: -217.648615 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -49.960 flat angles C4'-P-C4' energy: -37.895 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -56.822 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: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -721.541287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.541287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.741287 (E_RNA) where: Base-Base interactions energy: -396.618 where: short stacking energy: -157.776 Base-Backbone interact. energy: -2.462 local terms energy: -230.660670 where: bonds (distance) C4'-P energy: -52.317 bonds (distance) P-C4' energy: -52.331 flat angles C4'-P-C4' energy: -45.209 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -45.505 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: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -625.255063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.255063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.455063 (E_RNA) where: Base-Base interactions energy: -349.115 where: short stacking energy: -156.416 Base-Backbone interact. energy: 3.288 local terms energy: -187.628111 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -43.758 flat angles C4'-P-C4' energy: -45.578 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -29.037 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: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -582.649827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.649827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.849827 (E_RNA) where: Base-Base interactions energy: -292.609 where: short stacking energy: -115.783 Base-Backbone interact. energy: -1.914 local terms energy: -196.326342 where: bonds (distance) C4'-P energy: -47.659 bonds (distance) P-C4' energy: -47.678 flat angles C4'-P-C4' energy: -41.206 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -31.492 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: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1065.389689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.389689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.589689 (E_RNA) where: Base-Base interactions energy: -659.787 where: short stacking energy: -298.333 Base-Backbone interact. energy: -1.514 local terms energy: -312.288693 where: bonds (distance) C4'-P energy: -60.832 bonds (distance) P-C4' energy: -53.425 flat angles C4'-P-C4' energy: -66.424 flat angles P-C4'-P energy: -40.757 tors. eta vs tors. theta energy: -90.851 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: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1028.029489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.029489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.229489 (E_RNA) where: Base-Base interactions energy: -652.380 where: short stacking energy: -287.879 Base-Backbone interact. energy: -0.441 local terms energy: -283.408249 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -46.074 flat angles C4'-P-C4' energy: -66.678 flat angles P-C4'-P energy: -37.891 tors. eta vs tors. theta energy: -89.411 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: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -989.926693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.926693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.326693 (E_RNA) where: Base-Base interactions energy: -617.807 where: short stacking energy: -245.471 Base-Backbone interact. energy: 0.194 local terms energy: -278.713959 where: bonds (distance) C4'-P energy: -54.292 bonds (distance) P-C4' energy: -54.520 flat angles C4'-P-C4' energy: -62.573 flat angles P-C4'-P energy: -39.353 tors. eta vs tors. theta energy: -67.976 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: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -951.750609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.750609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.950609 (E_RNA) where: Base-Base interactions energy: -588.015 where: short stacking energy: -244.512 Base-Backbone interact. energy: -1.613 local terms energy: -270.322239 where: bonds (distance) C4'-P energy: -47.900 bonds (distance) P-C4' energy: -54.602 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -85.886 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: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -945.320933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.320933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.720933 (E_RNA) where: Base-Base interactions energy: -587.615 where: short stacking energy: -257.326 Base-Backbone interact. energy: -0.976 local terms energy: -263.130036 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -49.923 flat angles C4'-P-C4' energy: -48.585 flat angles P-C4'-P energy: -46.497 tors. eta vs tors. theta energy: -76.848 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: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -846.469681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.469681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.669681 (E_RNA) where: Base-Base interactions energy: -490.707 where: short stacking energy: -220.134 Base-Backbone interact. energy: -0.168 local terms energy: -263.794860 where: bonds (distance) C4'-P energy: -47.672 bonds (distance) P-C4' energy: -55.353 flat angles C4'-P-C4' energy: -58.021 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -69.119 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: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -748.847642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.847642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.247642 (E_RNA) where: Base-Base interactions energy: -440.821 where: short stacking energy: -192.966 Base-Backbone interact. energy: 1.348 local terms energy: -224.774844 where: bonds (distance) C4'-P energy: -40.963 bonds (distance) P-C4' energy: -58.985 flat angles C4'-P-C4' energy: -43.303 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -48.665 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: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -710.408694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.408694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.608695 (E_RNA) where: Base-Base interactions energy: -406.648 where: short stacking energy: -169.321 Base-Backbone interact. energy: 2.361 local terms energy: -214.321991 where: bonds (distance) C4'-P energy: -47.228 bonds (distance) P-C4' energy: -50.113 flat angles C4'-P-C4' energy: -38.110 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -44.829 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: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -586.462193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.462193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.662193 (E_RNA) where: Base-Base interactions energy: -309.257 where: short stacking energy: -141.391 Base-Backbone interact. energy: 1.577 local terms energy: -186.982036 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -52.199 flat angles C4'-P-C4' energy: -48.853 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -28.587 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: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -583.355402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.355402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.755402 (E_RNA) where: Base-Base interactions energy: -327.842 where: short stacking energy: -152.331 Base-Backbone interact. energy: -0.933 local terms energy: -160.980629 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -46.176 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -27.736 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: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1054.928581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.928581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.328581 (E_RNA) where: Base-Base interactions energy: -653.951 where: short stacking energy: -287.943 Base-Backbone interact. energy: 2.346 local terms energy: -309.722979 where: bonds (distance) C4'-P energy: -57.101 bonds (distance) P-C4' energy: -53.825 flat angles C4'-P-C4' energy: -67.724 flat angles P-C4'-P energy: -42.354 tors. eta vs tors. theta energy: -88.720 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: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1031.444543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.444543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.644543 (E_RNA) where: Base-Base interactions energy: -645.334 where: short stacking energy: -287.591 Base-Backbone interact. energy: -0.081 local terms energy: -294.229214 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -58.671 flat angles C4'-P-C4' energy: -56.378 flat angles P-C4'-P energy: -47.213 tors. eta vs tors. theta energy: -88.803 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: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -988.932965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.932965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.332965 (E_RNA) where: Base-Base interactions energy: -625.786 where: short stacking energy: -248.292 Base-Backbone interact. energy: -0.588 local terms energy: -268.959113 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -60.193 flat angles C4'-P-C4' energy: -58.208 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -72.362 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: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -955.505378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.505378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.905378 (E_RNA) where: Base-Base interactions energy: -600.433 where: short stacking energy: -253.205 Base-Backbone interact. energy: -0.632 local terms energy: -260.840852 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -59.339 flat angles P-C4'-P energy: -38.514 tors. eta vs tors. theta energy: -72.219 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: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -934.453592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.453592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.653592 (E_RNA) where: Base-Base interactions energy: -584.539 where: short stacking energy: -250.891 Base-Backbone interact. energy: -0.449 local terms energy: -257.666032 where: bonds (distance) C4'-P energy: -51.602 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -57.377 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -74.318 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: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -861.111440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.111440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.311440 (E_RNA) where: Base-Base interactions energy: -525.291 where: short stacking energy: -218.292 Base-Backbone interact. energy: -0.704 local terms energy: -243.316236 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -50.100 flat angles C4'-P-C4' energy: -47.893 flat angles P-C4'-P energy: -35.463 tors. eta vs tors. theta energy: -68.096 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: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -810.758009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.758009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.358009 (E_RNA) where: Base-Base interactions energy: -492.814 where: short stacking energy: -222.371 Base-Backbone interact. energy: 0.977 local terms energy: -232.520759 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -53.007 flat angles C4'-P-C4' energy: -47.865 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -54.194 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: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -750.601662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.601662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.001662 (E_RNA) where: Base-Base interactions energy: -435.051 where: short stacking energy: -190.603 Base-Backbone interact. energy: 0.222 local terms energy: -222.172337 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -43.964 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -58.319 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: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -585.422370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.422370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.822370 (E_RNA) where: Base-Base interactions energy: -312.575 where: short stacking energy: -139.975 Base-Backbone interact. energy: -1.434 local terms energy: -177.813433 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -48.554 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -24.190 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: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -588.645568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.645568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.845568 (E_RNA) where: Base-Base interactions energy: -302.454 where: short stacking energy: -135.811 Base-Backbone interact. energy: 0.104 local terms energy: -194.494767 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -51.019 flat angles C4'-P-C4' energy: -43.650 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -23.677 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: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1061.614615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.614615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.014615 (E_RNA) where: Base-Base interactions energy: -666.373 where: short stacking energy: -291.357 Base-Backbone interact. energy: 0.263 local terms energy: -301.904018 where: bonds (distance) C4'-P energy: -59.606 bonds (distance) P-C4' energy: -51.832 flat angles C4'-P-C4' energy: -58.571 flat angles P-C4'-P energy: -45.157 tors. eta vs tors. theta energy: -86.738 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: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1037.996889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.996889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.196889 (E_RNA) where: Base-Base interactions energy: -646.708 where: short stacking energy: -283.390 Base-Backbone interact. energy: -0.563 local terms energy: -298.925117 where: bonds (distance) C4'-P energy: -46.425 bonds (distance) P-C4' energy: -60.061 flat angles C4'-P-C4' energy: -62.789 flat angles P-C4'-P energy: -41.850 tors. eta vs tors. theta energy: -87.801 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: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1005.076360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.076360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.076360 (E_RNA) where: Base-Base interactions energy: -627.451 where: short stacking energy: -274.404 Base-Backbone interact. energy: -0.472 local terms energy: -287.153300 where: bonds (distance) C4'-P energy: -56.638 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -64.155 flat angles P-C4'-P energy: -38.651 tors. eta vs tors. theta energy: -80.613 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: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -945.121663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.121663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.121663 (E_RNA) where: Base-Base interactions energy: -589.764 where: short stacking energy: -257.256 Base-Backbone interact. energy: -0.075 local terms energy: -265.282878 where: bonds (distance) C4'-P energy: -46.480 bonds (distance) P-C4' energy: -48.874 flat angles C4'-P-C4' energy: -49.842 flat angles P-C4'-P energy: -37.408 tors. eta vs tors. theta energy: -82.679 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: 379 Temperature: 1.100000 Total energy: -912.910674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.910674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.310674 (E_RNA) where: Base-Base interactions energy: -552.162 where: short stacking energy: -243.395 Base-Backbone interact. energy: -0.473 local terms energy: -266.676158 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -50.330 flat angles C4'-P-C4' energy: -53.444 flat angles P-C4'-P energy: -44.033 tors. eta vs tors. theta energy: -75.596 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: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -875.516827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.516827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.516827 (E_RNA) where: Base-Base interactions energy: -533.905 where: short stacking energy: -240.543 Base-Backbone interact. energy: -1.088 local terms energy: -250.524104 where: bonds (distance) C4'-P energy: -52.289 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -53.291 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -67.046 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: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -795.979965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.979965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.779965 (E_RNA) where: Base-Base interactions energy: -479.187 where: short stacking energy: -204.377 Base-Backbone interact. energy: -1.444 local terms energy: -227.149466 where: bonds (distance) C4'-P energy: -48.367 bonds (distance) P-C4' energy: -47.089 flat angles C4'-P-C4' energy: -52.150 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -50.435 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: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -656.860528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.860528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.860528 (E_RNA) where: Base-Base interactions energy: -348.369 where: short stacking energy: -149.711 Base-Backbone interact. energy: 0.465 local terms energy: -218.956244 where: bonds (distance) C4'-P energy: -47.724 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -58.964 flat angles P-C4'-P energy: -34.453 tors. eta vs tors. theta energy: -34.489 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: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -677.197783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.197783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.197783 (E_RNA) where: Base-Base interactions energy: -389.820 where: short stacking energy: -168.115 Base-Backbone interact. energy: -0.849 local terms energy: -196.528162 where: bonds (distance) C4'-P energy: -40.505 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -42.478 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: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -589.261084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.261084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.661084 (E_RNA) where: Base-Base interactions energy: -296.476 where: short stacking energy: -121.839 Base-Backbone interact. energy: 2.247 local terms energy: -201.432205 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -48.906 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -35.976 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: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1065.069371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.069371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.469371 (E_RNA) where: Base-Base interactions energy: -678.932 where: short stacking energy: -296.864 Base-Backbone interact. energy: -1.768 local terms energy: -290.769848 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -55.409 flat angles C4'-P-C4' energy: -65.197 flat angles P-C4'-P energy: -38.637 tors. eta vs tors. theta energy: -85.276 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: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1031.926806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.926806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.326806 (E_RNA) where: Base-Base interactions energy: -633.238 where: short stacking energy: -278.013 Base-Backbone interact. energy: -0.119 local terms energy: -304.970164 where: bonds (distance) C4'-P energy: -56.538 bonds (distance) P-C4' energy: -51.980 flat angles C4'-P-C4' energy: -62.541 flat angles P-C4'-P energy: -46.272 tors. eta vs tors. theta energy: -87.639 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: 3, replica: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1022.469218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.469218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.869218 (E_RNA) where: Base-Base interactions energy: -652.358 where: short stacking energy: -269.416 Base-Backbone interact. energy: -0.878 local terms energy: -275.633368 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -57.169 flat angles C4'-P-C4' energy: -55.002 flat angles P-C4'-P energy: -37.034 tors. eta vs tors. theta energy: -79.554 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: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -969.418272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.418272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.818272 (E_RNA) where: Base-Base interactions energy: -612.927 where: short stacking energy: -263.616 Base-Backbone interact. energy: -0.478 local terms energy: -262.413975 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -46.039 flat angles C4'-P-C4' energy: -56.984 flat angles P-C4'-P energy: -37.066 tors. eta vs tors. theta energy: -78.437 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: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -864.396278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.396278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.796278 (E_RNA) where: Base-Base interactions energy: -508.308 where: short stacking energy: -229.155 Base-Backbone interact. energy: 0.651 local terms energy: -263.139010 where: bonds (distance) C4'-P energy: -45.759 bonds (distance) P-C4' energy: -57.294 flat angles C4'-P-C4' energy: -62.652 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -60.652 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: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -887.744075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.744075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.944075 (E_RNA) where: Base-Base interactions energy: -550.779 where: short stacking energy: -226.206 Base-Backbone interact. energy: -0.727 local terms energy: -244.438291 where: bonds (distance) C4'-P energy: -41.593 bonds (distance) P-C4' energy: -45.916 flat angles C4'-P-C4' energy: -53.533 flat angles P-C4'-P energy: -39.041 tors. eta vs tors. theta energy: -64.355 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: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -776.225658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.225658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.625658 (E_RNA) where: Base-Base interactions energy: -479.661 where: short stacking energy: -202.426 Base-Backbone interact. energy: -0.915 local terms energy: -202.049878 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -50.636 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -48.256 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: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -655.738548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.738548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.338548 (E_RNA) where: Base-Base interactions energy: -375.382 where: short stacking energy: -159.126 Base-Backbone interact. energy: -0.763 local terms energy: -193.193273 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -41.265 flat angles C4'-P-C4' energy: -46.811 flat angles P-C4'-P energy: -38.804 tors. eta vs tors. theta energy: -28.364 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: 380 Temperature: 1.300000 Total energy: -707.221255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.221255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.021255 (E_RNA) where: Base-Base interactions energy: -404.613 where: short stacking energy: -181.179 Base-Backbone interact. energy: -0.333 local terms energy: -214.074809 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -48.531 flat angles C4'-P-C4' energy: -56.785 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -44.873 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: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -576.533670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.533670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.933670 (E_RNA) where: Base-Base interactions energy: -311.533 where: short stacking energy: -117.396 Base-Backbone interact. energy: -0.735 local terms energy: -170.665658 where: bonds (distance) C4'-P energy: -38.070 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -41.724 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -25.086 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: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1065.290003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.290003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.690003 (E_RNA) where: Base-Base interactions energy: -671.006 where: short stacking energy: -288.996 Base-Backbone interact. energy: -0.925 local terms energy: -299.758964 where: bonds (distance) C4'-P energy: -48.279 bonds (distance) P-C4' energy: -51.583 flat angles C4'-P-C4' energy: -68.137 flat angles P-C4'-P energy: -43.987 tors. eta vs tors. theta energy: -87.773 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: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1023.676953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.676953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.076953 (E_RNA) where: Base-Base interactions energy: -636.062 where: short stacking energy: -276.629 Base-Backbone interact. energy: -0.117 local terms energy: -293.898645 where: bonds (distance) C4'-P energy: -52.410 bonds (distance) P-C4' energy: -52.221 flat angles C4'-P-C4' energy: -63.707 flat angles P-C4'-P energy: -42.393 tors. eta vs tors. theta energy: -83.168 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: 3, replica: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1011.781411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.781411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.181411 (E_RNA) where: Base-Base interactions energy: -643.563 where: short stacking energy: -268.319 Base-Backbone interact. energy: -1.972 local terms energy: -272.646175 where: bonds (distance) C4'-P energy: -43.598 bonds (distance) P-C4' energy: -58.403 flat angles C4'-P-C4' energy: -56.672 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: -78.603 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: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -958.124487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.124487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.524487 (E_RNA) where: Base-Base interactions energy: -593.185 where: short stacking energy: -262.863 Base-Backbone interact. energy: -0.283 local terms energy: -271.055867 where: bonds (distance) C4'-P energy: -49.235 bonds (distance) P-C4' energy: -53.825 flat angles C4'-P-C4' energy: -63.315 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -76.590 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: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -874.495200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.495200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.895200 (E_RNA) where: Base-Base interactions energy: -521.008 where: short stacking energy: -234.667 Base-Backbone interact. energy: -0.933 local terms energy: -258.954255 where: bonds (distance) C4'-P energy: -49.586 bonds (distance) P-C4' energy: -58.783 flat angles C4'-P-C4' energy: -53.372 flat angles P-C4'-P energy: -33.539 tors. eta vs tors. theta energy: -63.675 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: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -904.350107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.350107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.350107 (E_RNA) where: Base-Base interactions energy: -544.612 where: short stacking energy: -240.987 Base-Backbone interact. energy: -1.082 local terms energy: -268.656289 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -52.545 flat angles C4'-P-C4' energy: -59.480 flat angles P-C4'-P energy: -36.526 tors. eta vs tors. theta energy: -74.949 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: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -734.227819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.227819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.827819 (E_RNA) where: Base-Base interactions energy: -431.594 where: short stacking energy: -173.004 Base-Backbone interact. energy: 3.210 local terms energy: -219.444185 where: bonds (distance) C4'-P energy: -48.580 bonds (distance) P-C4' energy: -52.336 flat angles C4'-P-C4' energy: -45.860 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -41.706 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: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -761.672649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.672649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.672649 (E_RNA) where: Base-Base interactions energy: -444.104 where: short stacking energy: -191.336 Base-Backbone interact. energy: 0.291 local terms energy: -227.859648 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -49.493 flat angles P-C4'-P energy: -34.500 tors. eta vs tors. theta energy: -57.644 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: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -691.878170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.878170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.878170 (E_RNA) where: Base-Base interactions energy: -400.643 where: short stacking energy: -177.311 Base-Backbone interact. energy: -0.241 local terms energy: -200.994256 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -50.559 flat angles C4'-P-C4' energy: -45.552 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -44.589 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: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -585.755881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.755881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.155881 (E_RNA) where: Base-Base interactions energy: -309.309 where: short stacking energy: -140.935 Base-Backbone interact. energy: 0.971 local terms energy: -183.817486 where: bonds (distance) C4'-P energy: -40.521 bonds (distance) P-C4' energy: -50.545 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -25.628 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: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1060.495748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.495748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.695748 (E_RNA) where: Base-Base interactions energy: -652.470 where: short stacking energy: -287.144 Base-Backbone interact. energy: -0.710 local terms energy: -315.515632 where: bonds (distance) C4'-P energy: -59.575 bonds (distance) P-C4' energy: -54.280 flat angles C4'-P-C4' energy: -70.520 flat angles P-C4'-P energy: -47.952 tors. eta vs tors. theta energy: -83.188 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: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1010.717858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.717858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.917858 (E_RNA) where: Base-Base interactions energy: -631.438 where: short stacking energy: -279.430 Base-Backbone interact. energy: -1.002 local terms energy: -286.478718 where: bonds (distance) C4'-P energy: -34.940 bonds (distance) P-C4' energy: -54.385 flat angles C4'-P-C4' energy: -64.991 flat angles P-C4'-P energy: -46.058 tors. eta vs tors. theta energy: -86.104 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: 3, replica: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1006.091954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.091954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.491954 (E_RNA) where: Base-Base interactions energy: -621.773 where: short stacking energy: -259.878 Base-Backbone interact. energy: -0.341 local terms energy: -290.377839 where: bonds (distance) C4'-P energy: -54.634 bonds (distance) P-C4' energy: -51.527 flat angles C4'-P-C4' energy: -61.639 flat angles P-C4'-P energy: -38.510 tors. eta vs tors. theta energy: -84.068 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: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -947.540874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.540874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.940874 (E_RNA) where: Base-Base interactions energy: -597.323 where: short stacking energy: -257.690 Base-Backbone interact. energy: 1.018 local terms energy: -257.636077 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -54.241 flat angles C4'-P-C4' energy: -61.402 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -70.738 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: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -983.040505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.040505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.240505 (E_RNA) where: Base-Base interactions energy: -613.377 where: short stacking energy: -254.071 Base-Backbone interact. energy: -1.793 local terms energy: -276.070359 where: bonds (distance) C4'-P energy: -51.737 bonds (distance) P-C4' energy: -59.587 flat angles C4'-P-C4' energy: -50.474 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -79.702 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: 6, replica: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -880.602894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.602894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.802894 (E_RNA) where: Base-Base interactions energy: -539.817 where: short stacking energy: -247.264 Base-Backbone interact. energy: -1.166 local terms energy: -247.820236 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -45.269 flat angles C4'-P-C4' energy: -55.569 flat angles P-C4'-P energy: -31.718 tors. eta vs tors. theta energy: -72.551 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: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -714.420756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.420756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.420756 (E_RNA) where: Base-Base interactions energy: -407.861 where: short stacking energy: -174.772 Base-Backbone interact. energy: -1.028 local terms energy: -215.531763 where: bonds (distance) C4'-P energy: -48.434 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -54.205 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -44.663 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: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -744.830987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.830987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.230987 (E_RNA) where: Base-Base interactions energy: -455.033 where: short stacking energy: -178.909 Base-Backbone interact. energy: -2.196 local terms energy: -194.002002 where: bonds (distance) C4'-P energy: -45.859 bonds (distance) P-C4' energy: -39.040 flat angles C4'-P-C4' energy: -42.367 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -42.970 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: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -711.288312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.288312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.288312 (E_RNA) where: Base-Base interactions energy: -417.676 where: short stacking energy: -181.760 Base-Backbone interact. energy: 0.397 local terms energy: -204.009453 where: bonds (distance) C4'-P energy: -34.263 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -54.081 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -44.741 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: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -608.674011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.674011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.274011 (E_RNA) where: Base-Base interactions energy: -332.094 where: short stacking energy: -158.872 Base-Backbone interact. energy: 0.879 local terms energy: -191.059166 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -37.381 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: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1059.364729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.364729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.564729 (E_RNA) where: Base-Base interactions energy: -662.631 where: short stacking energy: -304.890 Base-Backbone interact. energy: -0.263 local terms energy: -304.670909 where: bonds (distance) C4'-P energy: -54.593 bonds (distance) P-C4' energy: -51.138 flat angles C4'-P-C4' energy: -64.261 flat angles P-C4'-P energy: -45.418 tors. eta vs tors. theta energy: -89.261 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: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1019.570958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.570958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.770958 (E_RNA) where: Base-Base interactions energy: -643.803 where: short stacking energy: -282.781 Base-Backbone interact. energy: 2.239 local terms energy: -286.206914 where: bonds (distance) C4'-P energy: -56.697 bonds (distance) P-C4' energy: -48.998 flat angles C4'-P-C4' energy: -58.988 flat angles P-C4'-P energy: -43.706 tors. eta vs tors. theta energy: -77.818 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: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1001.808724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.808724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.008724 (E_RNA) where: Base-Base interactions energy: -631.704 where: short stacking energy: -283.349 Base-Backbone interact. energy: 0.543 local terms energy: -278.847516 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -56.553 flat angles P-C4'-P energy: -44.081 tors. eta vs tors. theta energy: -86.610 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: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -991.576732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.576732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.976732 (E_RNA) where: Base-Base interactions energy: -630.085 where: short stacking energy: -277.240 Base-Backbone interact. energy: -0.616 local terms energy: -267.276341 where: bonds (distance) C4'-P energy: -51.509 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -48.730 flat angles P-C4'-P energy: -39.278 tors. eta vs tors. theta energy: -78.131 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: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -943.613385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.613385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.813385 (E_RNA) where: Base-Base interactions energy: -607.269 where: short stacking energy: -252.219 Base-Backbone interact. energy: 0.234 local terms energy: -244.779042 where: bonds (distance) C4'-P energy: -39.975 bonds (distance) P-C4' energy: -53.906 flat angles C4'-P-C4' energy: -54.699 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -71.257 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: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -922.694172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.694172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.894172 (E_RNA) where: Base-Base interactions energy: -557.877 where: short stacking energy: -243.854 Base-Backbone interact. energy: 0.477 local terms energy: -273.494205 where: bonds (distance) C4'-P energy: -50.060 bonds (distance) P-C4' energy: -48.933 flat angles C4'-P-C4' energy: -59.569 flat angles P-C4'-P energy: -40.547 tors. eta vs tors. theta energy: -74.386 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: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -760.610578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.610578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.410578 (E_RNA) where: Base-Base interactions energy: -450.698 where: short stacking energy: -194.104 Base-Backbone interact. energy: -0.970 local terms energy: -220.743353 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -55.129 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -49.152 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: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -798.418296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.418296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.618296 (E_RNA) where: Base-Base interactions energy: -474.044 where: short stacking energy: -203.366 Base-Backbone interact. energy: -0.665 local terms energy: -231.909148 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -43.684 flat angles P-C4'-P energy: -45.729 tors. eta vs tors. theta energy: -59.472 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: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -730.380265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.380265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.580265 (E_RNA) where: Base-Base interactions energy: -433.142 where: short stacking energy: -191.469 Base-Backbone interact. energy: -1.550 local terms energy: -203.888548 where: bonds (distance) C4'-P energy: -33.165 bonds (distance) P-C4' energy: -45.283 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -58.496 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: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -599.808690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.808690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.808690 (E_RNA) where: Base-Base interactions energy: -314.900 where: short stacking energy: -144.371 Base-Backbone interact. energy: -0.987 local terms energy: -193.921177 where: bonds (distance) C4'-P energy: -35.568 bonds (distance) P-C4' energy: -50.735 flat angles C4'-P-C4' energy: -38.876 flat angles P-C4'-P energy: -41.583 tors. eta vs tors. theta energy: -27.159 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: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1069.908267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.908267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.108267 (E_RNA) where: Base-Base interactions energy: -667.769 where: short stacking energy: -292.993 Base-Backbone interact. energy: -1.001 local terms energy: -309.337418 where: bonds (distance) C4'-P energy: -52.585 bonds (distance) P-C4' energy: -52.854 flat angles C4'-P-C4' energy: -65.585 flat angles P-C4'-P energy: -49.388 tors. eta vs tors. theta energy: -88.925 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: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1026.395420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.395420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.795420 (E_RNA) where: Base-Base interactions energy: -636.240 where: short stacking energy: -261.095 Base-Backbone interact. energy: -0.958 local terms energy: -295.597884 where: bonds (distance) C4'-P energy: -60.801 bonds (distance) P-C4' energy: -58.893 flat angles C4'-P-C4' energy: -55.248 flat angles P-C4'-P energy: -41.827 tors. eta vs tors. theta energy: -78.830 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: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1015.290453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.290453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.690453 (E_RNA) where: Base-Base interactions energy: -638.132 where: short stacking energy: -272.492 Base-Backbone interact. energy: -1.157 local terms energy: -282.401545 where: bonds (distance) C4'-P energy: -56.567 bonds (distance) P-C4' energy: -52.456 flat angles C4'-P-C4' energy: -59.026 flat angles P-C4'-P energy: -33.114 tors. eta vs tors. theta energy: -81.239 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: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -998.064286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.064286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.464286 (E_RNA) where: Base-Base interactions energy: -621.978 where: short stacking energy: -271.650 Base-Backbone interact. energy: -0.936 local terms energy: -281.549716 where: bonds (distance) C4'-P energy: -54.679 bonds (distance) P-C4' energy: -47.698 flat angles C4'-P-C4' energy: -52.038 flat angles P-C4'-P energy: -41.513 tors. eta vs tors. theta energy: -85.623 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: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -947.972445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.972445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.372445 (E_RNA) where: Base-Base interactions energy: -594.104 where: short stacking energy: -254.077 Base-Backbone interact. energy: -0.259 local terms energy: -260.010026 where: bonds (distance) C4'-P energy: -47.355 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -50.727 flat angles P-C4'-P energy: -42.917 tors. eta vs tors. theta energy: -75.778 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: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -871.084500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.084500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.484500 (E_RNA) where: Base-Base interactions energy: -531.116 where: short stacking energy: -227.859 Base-Backbone interact. energy: 1.548 local terms energy: -247.916526 where: bonds (distance) C4'-P energy: -53.101 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -51.595 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -65.415 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: 7, replica: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -831.177248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.177248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.777248 (E_RNA) where: Base-Base interactions energy: -512.213 where: short stacking energy: -204.628 Base-Backbone interact. energy: 4.626 local terms energy: -237.190161 where: bonds (distance) C4'-P energy: -56.612 bonds (distance) P-C4' energy: -49.509 flat angles C4'-P-C4' energy: -46.713 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -51.641 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: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -765.320287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.320287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.520287 (E_RNA) where: Base-Base interactions energy: -462.729 where: short stacking energy: -198.430 Base-Backbone interact. energy: 3.492 local terms energy: -214.283870 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -47.391 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -51.397 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: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -741.060776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.060776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.460776 (E_RNA) where: Base-Base interactions energy: -415.721 where: short stacking energy: -185.254 Base-Backbone interact. energy: -0.868 local terms energy: -230.871105 where: bonds (distance) C4'-P energy: -48.084 bonds (distance) P-C4' energy: -52.422 flat angles C4'-P-C4' energy: -45.415 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -57.175 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: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -566.608917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.608917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.608917 (E_RNA) where: Base-Base interactions energy: -290.396 where: short stacking energy: -129.023 Base-Backbone interact. energy: -0.133 local terms energy: -186.079587 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -47.791 flat angles C4'-P-C4' energy: -51.246 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -19.279 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: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1068.657495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.657495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.057495 (E_RNA) where: Base-Base interactions energy: -673.568 where: short stacking energy: -299.203 Base-Backbone interact. energy: 1.302 local terms energy: -302.791687 where: bonds (distance) C4'-P energy: -60.692 bonds (distance) P-C4' energy: -54.804 flat angles C4'-P-C4' energy: -61.900 flat angles P-C4'-P energy: -39.103 tors. eta vs tors. theta energy: -86.294 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: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1035.290036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.290036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.690036 (E_RNA) where: Base-Base interactions energy: -643.727 where: short stacking energy: -280.787 Base-Backbone interact. energy: -0.642 local terms energy: -297.320394 where: bonds (distance) C4'-P energy: -56.145 bonds (distance) P-C4' energy: -55.050 flat angles C4'-P-C4' energy: -55.546 flat angles P-C4'-P energy: -42.817 tors. eta vs tors. theta energy: -87.761 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: 3, replica: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1035.882125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.882125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.282125 (E_RNA) where: Base-Base interactions energy: -644.184 where: short stacking energy: -272.929 Base-Backbone interact. energy: -0.990 local terms energy: -297.107749 where: bonds (distance) C4'-P energy: -61.535 bonds (distance) P-C4' energy: -55.782 flat angles C4'-P-C4' energy: -50.346 flat angles P-C4'-P energy: -50.405 tors. eta vs tors. theta energy: -79.040 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: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -989.623133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.623133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.023133 (E_RNA) where: Base-Base interactions energy: -609.848 where: short stacking energy: -263.136 Base-Backbone interact. energy: -0.462 local terms energy: -285.713284 where: bonds (distance) C4'-P energy: -51.972 bonds (distance) P-C4' energy: -55.111 flat angles C4'-P-C4' energy: -58.967 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -83.807 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: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -931.356221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.356221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.556221 (E_RNA) where: Base-Base interactions energy: -577.410 where: short stacking energy: -259.792 Base-Backbone interact. energy: -0.456 local terms energy: -261.690088 where: bonds (distance) C4'-P energy: -38.727 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -59.647 flat angles P-C4'-P energy: -37.394 tors. eta vs tors. theta energy: -83.555 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: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -859.271470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.271470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.071470 (E_RNA) where: Base-Base interactions energy: -530.005 where: short stacking energy: -233.199 Base-Backbone interact. energy: -0.622 local terms energy: -240.444516 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -37.301 flat angles C4'-P-C4' energy: -59.972 flat angles P-C4'-P energy: -44.853 tors. eta vs tors. theta energy: -64.087 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: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -801.041911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.041911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.241911 (E_RNA) where: Base-Base interactions energy: -482.706 where: short stacking energy: -206.345 Base-Backbone interact. energy: 5.564 local terms energy: -232.099603 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -53.583 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -57.091 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: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -763.694257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.694257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.694257 (E_RNA) where: Base-Base interactions energy: -437.081 where: short stacking energy: -189.944 Base-Backbone interact. energy: -1.536 local terms energy: -235.077394 where: bonds (distance) C4'-P energy: -53.715 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -56.158 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -46.222 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: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -725.374086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.374086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.374086 (E_RNA) where: Base-Base interactions energy: -426.624 where: short stacking energy: -173.038 Base-Backbone interact. energy: -0.795 local terms energy: -207.955243 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -47.662 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -34.800 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: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -564.699150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.699150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.499150 (E_RNA) where: Base-Base interactions energy: -279.519 where: short stacking energy: -124.370 Base-Backbone interact. energy: 1.470 local terms energy: -198.449884 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -50.862 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -29.710 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: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1064.495529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.495529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.695529 (E_RNA) where: Base-Base interactions energy: -670.496 where: short stacking energy: -292.293 Base-Backbone interact. energy: -0.138 local terms energy: -302.061314 where: bonds (distance) C4'-P energy: -60.298 bonds (distance) P-C4' energy: -52.867 flat angles C4'-P-C4' energy: -64.694 flat angles P-C4'-P energy: -36.374 tors. eta vs tors. theta energy: -87.828 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: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1031.954675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.954675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.954675 (E_RNA) where: Base-Base interactions energy: -649.046 where: short stacking energy: -278.722 Base-Backbone interact. energy: -0.420 local terms energy: -292.488772 where: bonds (distance) C4'-P energy: -50.337 bonds (distance) P-C4' energy: -56.991 flat angles C4'-P-C4' energy: -56.859 flat angles P-C4'-P energy: -40.379 tors. eta vs tors. theta energy: -87.923 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: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1044.612910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.612910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.812910 (E_RNA) where: Base-Base interactions energy: -663.720 where: short stacking energy: -291.458 Base-Backbone interact. energy: -1.859 local terms energy: -287.234094 where: bonds (distance) C4'-P energy: -51.951 bonds (distance) P-C4' energy: -44.269 flat angles C4'-P-C4' energy: -60.640 flat angles P-C4'-P energy: -45.790 tors. eta vs tors. theta energy: -84.584 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: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -982.775538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.775538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.975538 (E_RNA) where: Base-Base interactions energy: -606.661 where: short stacking energy: -271.419 Base-Backbone interact. energy: -0.705 local terms energy: -283.608728 where: bonds (distance) C4'-P energy: -52.183 bonds (distance) P-C4' energy: -45.538 flat angles C4'-P-C4' energy: -57.923 flat angles P-C4'-P energy: -43.487 tors. eta vs tors. theta energy: -84.478 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: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -961.568966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.568966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.968966 (E_RNA) where: Base-Base interactions energy: -596.173 where: short stacking energy: -255.875 Base-Backbone interact. energy: -0.347 local terms energy: -271.448965 where: bonds (distance) C4'-P energy: -47.828 bonds (distance) P-C4' energy: -60.715 flat angles C4'-P-C4' energy: -55.244 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -80.074 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: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -899.151632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.151632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.551632 (E_RNA) where: Base-Base interactions energy: -558.184 where: short stacking energy: -245.989 Base-Backbone interact. energy: -1.089 local terms energy: -246.278438 where: bonds (distance) C4'-P energy: -55.643 bonds (distance) P-C4' energy: -48.256 flat angles C4'-P-C4' energy: -46.567 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -68.400 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: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -758.294041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.294041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.494041 (E_RNA) where: Base-Base interactions energy: -441.694 where: short stacking energy: -196.345 Base-Backbone interact. energy: 0.921 local terms energy: -225.721478 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -51.660 flat angles P-C4'-P energy: -38.919 tors. eta vs tors. theta energy: -50.559 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: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -771.621291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.621291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.221291 (E_RNA) where: Base-Base interactions energy: -459.452 where: short stacking energy: -189.162 Base-Backbone interact. energy: -1.113 local terms energy: -224.656916 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -54.065 flat angles C4'-P-C4' energy: -51.111 flat angles P-C4'-P energy: -36.646 tors. eta vs tors. theta energy: -46.770 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: 386 Temperature: 1.300000 Total energy: -789.454293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.454293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.854293 (E_RNA) where: Base-Base interactions energy: -472.153 where: short stacking energy: -208.679 Base-Backbone interact. energy: -1.620 local terms energy: -222.081531 where: bonds (distance) C4'-P energy: -39.859 bonds (distance) P-C4' energy: -41.994 flat angles C4'-P-C4' energy: -46.880 flat angles P-C4'-P energy: -36.393 tors. eta vs tors. theta energy: -56.955 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: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -565.737548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.737548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.537548 (E_RNA) where: Base-Base interactions energy: -292.175 where: short stacking energy: -131.079 Base-Backbone interact. energy: -0.793 local terms energy: -184.569550 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -48.106 flat angles C4'-P-C4' energy: -43.868 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -26.068 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: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1053.934979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.934979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.334979 (E_RNA) where: Base-Base interactions energy: -661.103 where: short stacking energy: -280.034 Base-Backbone interact. energy: -1.104 local terms energy: -298.127645 where: bonds (distance) C4'-P energy: -53.780 bonds (distance) P-C4' energy: -56.419 flat angles C4'-P-C4' energy: -62.822 flat angles P-C4'-P energy: -40.539 tors. eta vs tors. theta energy: -84.568 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: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1026.287982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.287982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.687982 (E_RNA) where: Base-Base interactions energy: -628.745 where: short stacking energy: -269.541 Base-Backbone interact. energy: -0.746 local terms energy: -303.197574 where: bonds (distance) C4'-P energy: -61.165 bonds (distance) P-C4' energy: -54.510 flat angles C4'-P-C4' energy: -54.444 flat angles P-C4'-P energy: -48.277 tors. eta vs tors. theta energy: -84.802 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: 3, replica: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1031.837565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.837565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.237565 (E_RNA) where: Base-Base interactions energy: -665.183 where: short stacking energy: -279.326 Base-Backbone interact. energy: -1.956 local terms energy: -280.098304 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -46.563 flat angles C4'-P-C4' energy: -59.239 flat angles P-C4'-P energy: -46.588 tors. eta vs tors. theta energy: -82.422 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: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -973.235183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.235183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.435183 (E_RNA) where: Base-Base interactions energy: -593.788 where: short stacking energy: -269.581 Base-Backbone interact. energy: 0.096 local terms energy: -287.743161 where: bonds (distance) C4'-P energy: -58.588 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -66.567 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -80.707 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: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -958.631913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.631913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.031913 (E_RNA) where: Base-Base interactions energy: -596.765 where: short stacking energy: -258.539 Base-Backbone interact. energy: -2.087 local terms energy: -266.179948 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -47.812 flat angles C4'-P-C4' energy: -53.577 flat angles P-C4'-P energy: -43.127 tors. eta vs tors. theta energy: -76.588 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: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -904.860773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.860773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.860773 (E_RNA) where: Base-Base interactions energy: -550.841 where: short stacking energy: -233.623 Base-Backbone interact. energy: -0.845 local terms energy: -263.174718 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -49.030 flat angles C4'-P-C4' energy: -63.115 flat angles P-C4'-P energy: -39.624 tors. eta vs tors. theta energy: -68.839 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: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -759.266610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.266610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.466610 (E_RNA) where: Base-Base interactions energy: -451.220 where: short stacking energy: -213.059 Base-Backbone interact. energy: 1.796 local terms energy: -218.042123 where: bonds (distance) C4'-P energy: -46.782 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -47.365 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -55.616 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: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -787.860471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.860471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.060471 (E_RNA) where: Base-Base interactions energy: -470.260 where: short stacking energy: -189.624 Base-Backbone interact. energy: -1.061 local terms energy: -224.740012 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -47.913 flat angles C4'-P-C4' energy: -45.499 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -62.269 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: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -735.683387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.683387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.083387 (E_RNA) where: Base-Base interactions energy: -447.063 where: short stacking energy: -199.951 Base-Backbone interact. energy: 4.625 local terms energy: -208.645671 where: bonds (distance) C4'-P energy: -52.155 bonds (distance) P-C4' energy: -38.425 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -43.615 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: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -581.682837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.682837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.882837 (E_RNA) where: Base-Base interactions energy: -293.354 where: short stacking energy: -139.656 Base-Backbone interact. energy: 1.090 local terms energy: -197.618259 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -51.537 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -33.444 tors. eta vs tors. theta energy: -25.869 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: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1043.720559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.720559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.120559 (E_RNA) where: Base-Base interactions energy: -644.074 where: short stacking energy: -290.363 Base-Backbone interact. energy: -0.536 local terms energy: -305.510363 where: bonds (distance) C4'-P energy: -59.292 bonds (distance) P-C4' energy: -55.475 flat angles C4'-P-C4' energy: -62.212 flat angles P-C4'-P energy: -41.018 tors. eta vs tors. theta energy: -87.512 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: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1027.104247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.104247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.504247 (E_RNA) where: Base-Base interactions energy: -637.684 where: short stacking energy: -266.221 Base-Backbone interact. energy: -2.184 local terms energy: -293.636257 where: bonds (distance) C4'-P energy: -48.115 bonds (distance) P-C4' energy: -55.375 flat angles C4'-P-C4' energy: -63.887 flat angles P-C4'-P energy: -45.439 tors. eta vs tors. theta energy: -80.819 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: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1016.063745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.063745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.463745 (E_RNA) where: Base-Base interactions energy: -631.109 where: short stacking energy: -288.896 Base-Backbone interact. energy: 0.422 local terms energy: -291.776205 where: bonds (distance) C4'-P energy: -57.092 bonds (distance) P-C4' energy: -45.813 flat angles C4'-P-C4' energy: -61.491 flat angles P-C4'-P energy: -40.448 tors. eta vs tors. theta energy: -86.932 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: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -993.965497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.965497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.365497 (E_RNA) where: Base-Base interactions energy: -618.044 where: short stacking energy: -263.743 Base-Backbone interact. energy: -0.191 local terms energy: -282.130212 where: bonds (distance) C4'-P energy: -59.001 bonds (distance) P-C4' energy: -47.427 flat angles C4'-P-C4' energy: -56.044 flat angles P-C4'-P energy: -37.579 tors. eta vs tors. theta energy: -82.079 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: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -927.234146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.234146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.434146 (E_RNA) where: Base-Base interactions energy: -574.311 where: short stacking energy: -250.121 Base-Backbone interact. energy: -0.458 local terms energy: -260.665507 where: bonds (distance) C4'-P energy: -50.885 bonds (distance) P-C4' energy: -47.956 flat angles C4'-P-C4' energy: -55.499 flat angles P-C4'-P energy: -36.210 tors. eta vs tors. theta energy: -70.115 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: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -930.127874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.127874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.527874 (E_RNA) where: Base-Base interactions energy: -578.931 where: short stacking energy: -251.368 Base-Backbone interact. energy: -1.043 local terms energy: -256.553903 where: bonds (distance) C4'-P energy: -58.045 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -55.988 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -65.511 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: 7, replica: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -777.290340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.290340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.290340 (E_RNA) where: Base-Base interactions energy: -453.138 where: short stacking energy: -198.922 Base-Backbone interact. energy: -0.698 local terms energy: -233.454908 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -49.926 flat angles C4'-P-C4' energy: -53.400 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -57.419 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: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -732.933346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.933346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.133346 (E_RNA) where: Base-Base interactions energy: -413.912 where: short stacking energy: -187.099 Base-Backbone interact. energy: 0.762 local terms energy: -227.983508 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -51.727 flat angles C4'-P-C4' energy: -52.037 flat angles P-C4'-P energy: -37.462 tors. eta vs tors. theta energy: -47.460 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: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -687.253864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.253864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.853864 (E_RNA) where: Base-Base interactions energy: -393.023 where: short stacking energy: -166.467 Base-Backbone interact. energy: 0.438 local terms energy: -208.268478 where: bonds (distance) C4'-P energy: -46.766 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -41.045 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -41.912 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: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -565.669881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.669881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.069881 (E_RNA) where: Base-Base interactions energy: -292.144 where: short stacking energy: -130.415 Base-Backbone interact. energy: 2.286 local terms energy: -182.211245 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -38.869 tors. eta vs tors. theta energy: -17.178 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: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1043.918497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.918497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.318497 (E_RNA) where: Base-Base interactions energy: -644.467 where: short stacking energy: -282.693 Base-Backbone interact. energy: -1.466 local terms energy: -304.385749 where: bonds (distance) C4'-P energy: -53.050 bonds (distance) P-C4' energy: -58.369 flat angles C4'-P-C4' energy: -62.658 flat angles P-C4'-P energy: -45.083 tors. eta vs tors. theta energy: -85.226 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: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1030.210552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.210552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.410552 (E_RNA) where: Base-Base interactions energy: -639.131 where: short stacking energy: -274.071 Base-Backbone interact. energy: -0.717 local terms energy: -298.562508 where: bonds (distance) C4'-P energy: -51.247 bonds (distance) P-C4' energy: -54.246 flat angles C4'-P-C4' energy: -60.466 flat angles P-C4'-P energy: -45.765 tors. eta vs tors. theta energy: -86.839 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: 3, replica: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1008.895086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.895086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.095086 (E_RNA) where: Base-Base interactions energy: -638.157 where: short stacking energy: -266.156 Base-Backbone interact. energy: 0.198 local terms energy: -279.136698 where: bonds (distance) C4'-P energy: -49.402 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -55.635 flat angles P-C4'-P energy: -46.410 tors. eta vs tors. theta energy: -80.637 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: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -990.080324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.080324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.480324 (E_RNA) where: Base-Base interactions energy: -611.557 where: short stacking energy: -269.861 Base-Backbone interact. energy: -0.964 local terms energy: -283.959120 where: bonds (distance) C4'-P energy: -45.474 bonds (distance) P-C4' energy: -50.987 flat angles C4'-P-C4' energy: -61.400 flat angles P-C4'-P energy: -39.085 tors. eta vs tors. theta energy: -87.014 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: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -919.494721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.494721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.094721 (E_RNA) where: Base-Base interactions energy: -560.094 where: short stacking energy: -252.806 Base-Backbone interact. energy: -0.540 local terms energy: -272.460628 where: bonds (distance) C4'-P energy: -52.651 bonds (distance) P-C4' energy: -47.240 flat angles C4'-P-C4' energy: -60.245 flat angles P-C4'-P energy: -38.104 tors. eta vs tors. theta energy: -74.221 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: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -923.150741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.150741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.550741 (E_RNA) where: Base-Base interactions energy: -578.558 where: short stacking energy: -242.538 Base-Backbone interact. energy: -0.540 local terms energy: -250.452614 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -54.160 flat angles P-C4'-P energy: -39.823 tors. eta vs tors. theta energy: -69.767 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: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -777.026742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.026742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.226742 (E_RNA) where: Base-Base interactions energy: -469.119 where: short stacking energy: -217.690 Base-Backbone interact. energy: 1.033 local terms energy: -217.141144 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -43.872 flat angles P-C4'-P energy: -34.220 tors. eta vs tors. theta energy: -54.387 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: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -723.504859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.504859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.504859 (E_RNA) where: Base-Base interactions energy: -421.775 where: short stacking energy: -189.049 Base-Backbone interact. energy: -1.472 local terms energy: -210.257861 where: bonds (distance) C4'-P energy: -51.909 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -44.695 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: 389 Temperature: 1.300000 Total energy: -649.896336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.896336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.096336 (E_RNA) where: Base-Base interactions energy: -351.088 where: short stacking energy: -155.193 Base-Backbone interact. energy: 2.999 local terms energy: -219.007616 where: bonds (distance) C4'-P energy: -56.271 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -51.264 flat angles P-C4'-P energy: -35.851 tors. eta vs tors. theta energy: -34.987 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: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -553.121853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.121853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.521853 (E_RNA) where: Base-Base interactions energy: -277.444 where: short stacking energy: -129.670 Base-Backbone interact. energy: -0.910 local terms energy: -181.167995 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -47.175 flat angles C4'-P-C4' energy: -48.221 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -23.340 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: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1048.404433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.404433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.604433 (E_RNA) where: Base-Base interactions energy: -650.716 where: short stacking energy: -276.409 Base-Backbone interact. energy: 0.332 local terms energy: -306.220502 where: bonds (distance) C4'-P energy: -54.364 bonds (distance) P-C4' energy: -61.010 flat angles C4'-P-C4' energy: -58.455 flat angles P-C4'-P energy: -48.455 tors. eta vs tors. theta energy: -83.936 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: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1038.392351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.392351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.792351 (E_RNA) where: Base-Base interactions energy: -647.702 where: short stacking energy: -283.081 Base-Backbone interact. energy: -0.384 local terms energy: -296.706421 where: bonds (distance) C4'-P energy: -54.469 bonds (distance) P-C4' energy: -64.462 flat angles C4'-P-C4' energy: -57.935 flat angles P-C4'-P energy: -39.280 tors. eta vs tors. theta energy: -80.561 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: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1020.769365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.769365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.969365 (E_RNA) where: Base-Base interactions energy: -645.616 where: short stacking energy: -271.148 Base-Backbone interact. energy: -0.760 local terms energy: -282.593243 where: bonds (distance) C4'-P energy: -61.417 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -51.537 flat angles P-C4'-P energy: -38.965 tors. eta vs tors. theta energy: -82.848 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: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1003.787622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.787622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.787622 (E_RNA) where: Base-Base interactions energy: -623.646 where: short stacking energy: -278.186 Base-Backbone interact. energy: -0.110 local terms energy: -290.032287 where: bonds (distance) C4'-P energy: -49.160 bonds (distance) P-C4' energy: -54.199 flat angles C4'-P-C4' energy: -62.346 flat angles P-C4'-P energy: -40.332 tors. eta vs tors. theta energy: -83.995 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: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -926.871992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.871992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.271992 (E_RNA) where: Base-Base interactions energy: -567.365 where: short stacking energy: -250.489 Base-Backbone interact. energy: -0.262 local terms energy: -265.645525 where: bonds (distance) C4'-P energy: -50.525 bonds (distance) P-C4' energy: -49.880 flat angles C4'-P-C4' energy: -53.059 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -74.256 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: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -916.570797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.570797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.770797 (E_RNA) where: Base-Base interactions energy: -556.587 where: short stacking energy: -244.834 Base-Backbone interact. energy: -0.177 local terms energy: -268.007205 where: bonds (distance) C4'-P energy: -52.229 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -47.483 flat angles P-C4'-P energy: -42.219 tors. eta vs tors. theta energy: -79.655 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: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -773.544331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.544331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.544331 (E_RNA) where: Base-Base interactions energy: -447.989 where: short stacking energy: -197.430 Base-Backbone interact. energy: -0.717 local terms energy: -234.837678 where: bonds (distance) C4'-P energy: -49.975 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -49.129 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -60.323 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: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -778.702094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.702094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.102094 (E_RNA) where: Base-Base interactions energy: -463.231 where: short stacking energy: -205.370 Base-Backbone interact. energy: 0.857 local terms energy: -222.728733 where: bonds (distance) C4'-P energy: -51.302 bonds (distance) P-C4' energy: -46.466 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -51.558 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: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -681.524213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.524213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.524213 (E_RNA) where: Base-Base interactions energy: -394.582 where: short stacking energy: -169.029 Base-Backbone interact. energy: 4.295 local terms energy: -210.236846 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -48.395 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -32.382 tors. eta vs tors. theta energy: -44.210 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: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -582.959980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.959980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.159980 (E_RNA) where: Base-Base interactions energy: -310.939 where: short stacking energy: -155.542 Base-Backbone interact. energy: -1.546 local terms energy: -178.674357 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -36.965 flat angles C4'-P-C4' energy: -41.669 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -29.529 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: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1062.076767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.076767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.276767 (E_RNA) where: Base-Base interactions energy: -664.584 where: short stacking energy: -293.654 Base-Backbone interact. energy: -0.880 local terms energy: -304.812283 where: bonds (distance) C4'-P energy: -54.924 bonds (distance) P-C4' energy: -51.409 flat angles C4'-P-C4' energy: -59.085 flat angles P-C4'-P energy: -48.418 tors. eta vs tors. theta energy: -90.977 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: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1049.737604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.737604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.137604 (E_RNA) where: Base-Base interactions energy: -671.524 where: short stacking energy: -278.203 Base-Backbone interact. energy: 1.034 local terms energy: -285.647899 where: bonds (distance) C4'-P energy: -50.804 bonds (distance) P-C4' energy: -50.885 flat angles C4'-P-C4' energy: -56.161 flat angles P-C4'-P energy: -38.271 tors. eta vs tors. theta energy: -89.526 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: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1006.712367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.712367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.112367 (E_RNA) where: Base-Base interactions energy: -618.710 where: short stacking energy: -252.061 Base-Backbone interact. energy: -1.857 local terms energy: -292.545341 where: bonds (distance) C4'-P energy: -56.425 bonds (distance) P-C4' energy: -50.729 flat angles C4'-P-C4' energy: -63.446 flat angles P-C4'-P energy: -41.598 tors. eta vs tors. theta energy: -80.347 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: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -993.010968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.010968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.210968 (E_RNA) where: Base-Base interactions energy: -619.848 where: short stacking energy: -272.013 Base-Backbone interact. energy: -0.640 local terms energy: -280.723007 where: bonds (distance) C4'-P energy: -51.094 bonds (distance) P-C4' energy: -54.220 flat angles C4'-P-C4' energy: -57.491 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -84.085 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: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -937.111801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.111801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.511801 (E_RNA) where: Base-Base interactions energy: -573.256 where: short stacking energy: -251.077 Base-Backbone interact. energy: -0.155 local terms energy: -270.100932 where: bonds (distance) C4'-P energy: -54.424 bonds (distance) P-C4' energy: -40.806 flat angles C4'-P-C4' energy: -59.872 flat angles P-C4'-P energy: -38.416 tors. eta vs tors. theta energy: -76.581 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: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -936.530195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.530195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.930195 (E_RNA) where: Base-Base interactions energy: -570.117 where: short stacking energy: -237.829 Base-Backbone interact. energy: -0.869 local terms energy: -271.944524 where: bonds (distance) C4'-P energy: -57.826 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -58.197 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -75.424 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: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -762.417082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.417082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.617082 (E_RNA) where: Base-Base interactions energy: -442.328 where: short stacking energy: -181.611 Base-Backbone interact. energy: -0.308 local terms energy: -227.981196 where: bonds (distance) C4'-P energy: -38.451 bonds (distance) P-C4' energy: -55.138 flat angles C4'-P-C4' energy: -47.124 flat angles P-C4'-P energy: -40.148 tors. eta vs tors. theta energy: -47.120 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: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -779.448373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.448373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.848373 (E_RNA) where: Base-Base interactions energy: -469.181 where: short stacking energy: -179.889 Base-Backbone interact. energy: -1.010 local terms energy: -215.657485 where: bonds (distance) C4'-P energy: -36.352 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -52.297 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -55.373 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: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -634.356692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.356692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.956692 (E_RNA) where: Base-Base interactions energy: -349.775 where: short stacking energy: -140.329 Base-Backbone interact. energy: -0.110 local terms energy: -207.071456 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -46.067 flat angles C4'-P-C4' energy: -48.025 flat angles P-C4'-P energy: -36.303 tors. eta vs tors. theta energy: -31.075 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: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -583.326225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.326225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.526225 (E_RNA) where: Base-Base interactions energy: -299.350 where: short stacking energy: -139.852 Base-Backbone interact. energy: 2.637 local terms energy: -194.813610 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -29.075 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: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1057.986608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.986608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.186608 (E_RNA) where: Base-Base interactions energy: -651.113 where: short stacking energy: -282.169 Base-Backbone interact. energy: 0.066 local terms energy: -315.139980 where: bonds (distance) C4'-P energy: -47.859 bonds (distance) P-C4' energy: -58.999 flat angles C4'-P-C4' energy: -67.773 flat angles P-C4'-P energy: -51.861 tors. eta vs tors. theta energy: -88.649 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: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1037.517206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.517206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.917206 (E_RNA) where: Base-Base interactions energy: -651.769 where: short stacking energy: -290.369 Base-Backbone interact. energy: -0.902 local terms energy: -291.245617 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -51.503 flat angles C4'-P-C4' energy: -64.350 flat angles P-C4'-P energy: -40.537 tors. eta vs tors. theta energy: -88.982 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: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -996.781268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.781268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.981268 (E_RNA) where: Base-Base interactions energy: -631.313 where: short stacking energy: -280.281 Base-Backbone interact. energy: -0.478 local terms energy: -273.189990 where: bonds (distance) C4'-P energy: -47.953 bonds (distance) P-C4' energy: -44.646 flat angles C4'-P-C4' energy: -61.531 flat angles P-C4'-P energy: -36.787 tors. eta vs tors. theta energy: -82.273 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: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -984.863827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.863827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.663827 (E_RNA) where: Base-Base interactions energy: -621.490 where: short stacking energy: -262.669 Base-Backbone interact. energy: -0.087 local terms energy: -275.086326 where: bonds (distance) C4'-P energy: -56.599 bonds (distance) P-C4' energy: -47.418 flat angles C4'-P-C4' energy: -48.945 flat angles P-C4'-P energy: -38.618 tors. eta vs tors. theta energy: -83.506 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: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -934.310759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.310759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.710759 (E_RNA) where: Base-Base interactions energy: -585.747 where: short stacking energy: -262.504 Base-Backbone interact. energy: -2.075 local terms energy: -252.888486 where: bonds (distance) C4'-P energy: -52.262 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -50.159 flat angles P-C4'-P energy: -38.119 tors. eta vs tors. theta energy: -68.756 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: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -858.270221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.270221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.670221 (E_RNA) where: Base-Base interactions energy: -527.446 where: short stacking energy: -230.871 Base-Backbone interact. energy: 0.561 local terms energy: -237.785372 where: bonds (distance) C4'-P energy: -37.481 bonds (distance) P-C4' energy: -42.540 flat angles C4'-P-C4' energy: -53.766 flat angles P-C4'-P energy: -36.755 tors. eta vs tors. theta energy: -67.243 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: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -830.016343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.016343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.416343 (E_RNA) where: Base-Base interactions energy: -506.835 where: short stacking energy: -212.985 Base-Backbone interact. energy: -1.414 local terms energy: -228.167660 where: bonds (distance) C4'-P energy: -40.855 bonds (distance) P-C4' energy: -54.787 flat angles C4'-P-C4' energy: -54.204 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -55.779 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: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -770.001583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.001583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.201583 (E_RNA) where: Base-Base interactions energy: -452.921 where: short stacking energy: -185.925 Base-Backbone interact. energy: -0.717 local terms energy: -224.563933 where: bonds (distance) C4'-P energy: -48.674 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -48.034 flat angles P-C4'-P energy: -36.376 tors. eta vs tors. theta energy: -48.652 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: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -586.603366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.603366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.003366 (E_RNA) where: Base-Base interactions energy: -303.260 where: short stacking energy: -128.029 Base-Backbone interact. energy: 1.707 local terms energy: -191.449671 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -58.935 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -32.233 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: 392 Temperature: 1.350000 Total energy: -663.235163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.235163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.835163 (E_RNA) where: Base-Base interactions energy: -362.453 where: short stacking energy: -148.623 Base-Backbone interact. energy: -1.398 local terms energy: -212.984548 where: bonds (distance) C4'-P energy: -48.339 bonds (distance) P-C4' energy: -48.066 flat angles C4'-P-C4' energy: -50.155 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -34.887 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: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1054.866328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.866328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.266328 (E_RNA) where: Base-Base interactions energy: -663.657 where: short stacking energy: -285.421 Base-Backbone interact. energy: -0.832 local terms energy: -296.777590 where: bonds (distance) C4'-P energy: -51.532 bonds (distance) P-C4' energy: -54.661 flat angles C4'-P-C4' energy: -61.102 flat angles P-C4'-P energy: -42.191 tors. eta vs tors. theta energy: -87.292 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: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1033.466286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.466286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.866286 (E_RNA) where: Base-Base interactions energy: -643.942 where: short stacking energy: -261.645 Base-Backbone interact. energy: -2.433 local terms energy: -293.491348 where: bonds (distance) C4'-P energy: -53.976 bonds (distance) P-C4' energy: -54.235 flat angles C4'-P-C4' energy: -59.132 flat angles P-C4'-P energy: -44.036 tors. eta vs tors. theta energy: -82.113 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: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1040.162260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.162260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.362260 (E_RNA) where: Base-Base interactions energy: -651.353 where: short stacking energy: -279.565 Base-Backbone interact. energy: 0.868 local terms energy: -297.877336 where: bonds (distance) C4'-P energy: -49.936 bonds (distance) P-C4' energy: -58.378 flat angles C4'-P-C4' energy: -64.800 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -89.371 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: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -994.629804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.629804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.629804 (E_RNA) where: Base-Base interactions energy: -618.914 where: short stacking energy: -274.247 Base-Backbone interact. energy: -0.303 local terms energy: -285.412953 where: bonds (distance) C4'-P energy: -42.713 bonds (distance) P-C4' energy: -57.199 flat angles C4'-P-C4' energy: -66.682 flat angles P-C4'-P energy: -34.890 tors. eta vs tors. theta energy: -83.929 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: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -946.902442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.902442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.302442 (E_RNA) where: Base-Base interactions energy: -576.828 where: short stacking energy: -249.720 Base-Backbone interact. energy: -0.283 local terms energy: -276.190945 where: bonds (distance) C4'-P energy: -55.331 bonds (distance) P-C4' energy: -55.051 flat angles C4'-P-C4' energy: -57.451 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -73.687 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: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -843.974689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.974689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.374689 (E_RNA) where: Base-Base interactions energy: -502.970 where: short stacking energy: -217.142 Base-Backbone interact. energy: -0.173 local terms energy: -247.231621 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -46.813 flat angles C4'-P-C4' energy: -56.395 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -70.219 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: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -791.263864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.263864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.663864 (E_RNA) where: Base-Base interactions energy: -459.242 where: short stacking energy: -178.801 Base-Backbone interact. energy: 0.194 local terms energy: -238.616143 where: bonds (distance) C4'-P energy: -47.693 bonds (distance) P-C4' energy: -52.085 flat angles C4'-P-C4' energy: -44.480 flat angles P-C4'-P energy: -36.882 tors. eta vs tors. theta energy: -57.476 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: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -751.579505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.579505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.979505 (E_RNA) where: Base-Base interactions energy: -434.164 where: short stacking energy: -178.127 Base-Backbone interact. energy: -1.032 local terms energy: -222.783479 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -49.682 flat angles P-C4'-P energy: -39.483 tors. eta vs tors. theta energy: -51.622 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: 393 Temperature: 1.300000 Total energy: -602.791199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.791199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.391199 (E_RNA) where: Base-Base interactions energy: -326.095 where: short stacking energy: -147.201 Base-Backbone interact. energy: -1.343 local terms energy: -188.953390 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -48.561 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -34.011 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: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -645.162426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.162426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.962426 (E_RNA) where: Base-Base interactions energy: -355.431 where: short stacking energy: -150.703 Base-Backbone interact. energy: 0.175 local terms energy: -201.706234 where: bonds (distance) C4'-P energy: -33.018 bonds (distance) P-C4' energy: -49.772 flat angles C4'-P-C4' energy: -58.149 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -42.767 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: 1, replica: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1064.597591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.597591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.997591 (E_RNA) where: Base-Base interactions energy: -658.936 where: short stacking energy: -291.757 Base-Backbone interact. energy: -0.257 local terms energy: -311.805370 where: bonds (distance) C4'-P energy: -56.572 bonds (distance) P-C4' energy: -57.572 flat angles C4'-P-C4' energy: -64.544 flat angles P-C4'-P energy: -44.187 tors. eta vs tors. theta energy: -88.930 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: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1036.979771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.979771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.379771 (E_RNA) where: Base-Base interactions energy: -648.045 where: short stacking energy: -279.894 Base-Backbone interact. energy: -0.214 local terms energy: -295.120552 where: bonds (distance) C4'-P energy: -57.515 bonds (distance) P-C4' energy: -50.050 flat angles C4'-P-C4' energy: -61.576 flat angles P-C4'-P energy: -41.239 tors. eta vs tors. theta energy: -84.740 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: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1012.364277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.364277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.764277 (E_RNA) where: Base-Base interactions energy: -626.084 where: short stacking energy: -266.439 Base-Backbone interact. energy: -0.619 local terms energy: -292.061146 where: bonds (distance) C4'-P energy: -53.216 bonds (distance) P-C4' energy: -52.059 flat angles C4'-P-C4' energy: -61.946 flat angles P-C4'-P energy: -39.136 tors. eta vs tors. theta energy: -85.704 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: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1000.063946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.063946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.263946 (E_RNA) where: Base-Base interactions energy: -623.451 where: short stacking energy: -282.912 Base-Backbone interact. energy: -0.707 local terms energy: -284.105441 where: bonds (distance) C4'-P energy: -49.675 bonds (distance) P-C4' energy: -49.874 flat angles C4'-P-C4' energy: -62.423 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -85.622 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: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -946.565422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.565422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.765422 (E_RNA) where: Base-Base interactions energy: -588.902 where: short stacking energy: -254.505 Base-Backbone interact. energy: -0.535 local terms energy: -265.327650 where: bonds (distance) C4'-P energy: -52.278 bonds (distance) P-C4' energy: -45.825 flat angles C4'-P-C4' energy: -59.130 flat angles P-C4'-P energy: -38.446 tors. eta vs tors. theta energy: -69.648 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: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -835.285071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.285071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.485071 (E_RNA) where: Base-Base interactions energy: -489.395 where: short stacking energy: -227.477 Base-Backbone interact. energy: 1.600 local terms energy: -255.690112 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -54.374 flat angles C4'-P-C4' energy: -59.330 flat angles P-C4'-P energy: -38.440 tors. eta vs tors. theta energy: -62.587 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: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -811.047573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.047573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.047573 (E_RNA) where: Base-Base interactions energy: -489.422 where: short stacking energy: -191.558 Base-Backbone interact. energy: -0.281 local terms energy: -231.345085 where: bonds (distance) C4'-P energy: -48.874 bonds (distance) P-C4' energy: -47.698 flat angles C4'-P-C4' energy: -48.813 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -55.598 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: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -744.963385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.963385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.563385 (E_RNA) where: Base-Base interactions energy: -448.250 where: short stacking energy: -192.768 Base-Backbone interact. energy: -0.558 local terms energy: -209.755402 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -54.964 flat angles P-C4'-P energy: -39.406 tors. eta vs tors. theta energy: -52.814 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: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -676.145167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.145167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.945167 (E_RNA) where: Base-Base interactions energy: -378.289 where: short stacking energy: -173.102 Base-Backbone interact. energy: -0.836 local terms energy: -208.819795 where: bonds (distance) C4'-P energy: -55.233 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -48.205 flat angles P-C4'-P energy: -35.737 tors. eta vs tors. theta energy: -35.968 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: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -567.285474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.285474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.485474 (E_RNA) where: Base-Base interactions energy: -302.469 where: short stacking energy: -143.117 Base-Backbone interact. energy: -0.418 local terms energy: -172.598074 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -41.797 flat angles C4'-P-C4' energy: -46.700 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -20.153 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: 1, replica: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1052.773995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.773995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.173995 (E_RNA) where: Base-Base interactions energy: -665.887 where: short stacking energy: -289.862 Base-Backbone interact. energy: 0.495 local terms energy: -293.781826 where: bonds (distance) C4'-P energy: -58.580 bonds (distance) P-C4' energy: -54.028 flat angles C4'-P-C4' energy: -58.184 flat angles P-C4'-P energy: -37.463 tors. eta vs tors. theta energy: -85.527 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: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1051.278862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.278862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.478862 (E_RNA) where: Base-Base interactions energy: -659.213 where: short stacking energy: -282.710 Base-Backbone interact. energy: -0.012 local terms energy: -300.254020 where: bonds (distance) C4'-P energy: -51.539 bonds (distance) P-C4' energy: -55.648 flat angles C4'-P-C4' energy: -66.736 flat angles P-C4'-P energy: -41.601 tors. eta vs tors. theta energy: -84.730 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: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1003.361594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.361594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.561594 (E_RNA) where: Base-Base interactions energy: -614.943 where: short stacking energy: -264.299 Base-Backbone interact. energy: -1.788 local terms energy: -294.831029 where: bonds (distance) C4'-P energy: -59.335 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -61.282 flat angles P-C4'-P energy: -39.625 tors. eta vs tors. theta energy: -86.403 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: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -992.903484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.903484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.303484 (E_RNA) where: Base-Base interactions energy: -627.891 where: short stacking energy: -280.336 Base-Backbone interact. energy: -2.073 local terms energy: -269.339925 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -43.920 flat angles C4'-P-C4' energy: -58.663 flat angles P-C4'-P energy: -39.289 tors. eta vs tors. theta energy: -86.786 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: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -936.517376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.517376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.717376 (E_RNA) where: Base-Base interactions energy: -585.483 where: short stacking energy: -243.823 Base-Backbone interact. energy: 0.407 local terms energy: -259.641781 where: bonds (distance) C4'-P energy: -41.477 bonds (distance) P-C4' energy: -50.897 flat angles C4'-P-C4' energy: -58.021 flat angles P-C4'-P energy: -37.161 tors. eta vs tors. theta energy: -72.086 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: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -819.780640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.780640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.780640 (E_RNA) where: Base-Base interactions energy: -498.601 where: short stacking energy: -225.652 Base-Backbone interact. energy: -1.173 local terms energy: -230.006347 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -48.671 flat angles C4'-P-C4' energy: -54.741 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -56.555 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: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -839.050273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.050273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.250273 (E_RNA) where: Base-Base interactions energy: -523.966 where: short stacking energy: -208.781 Base-Backbone interact. energy: -0.700 local terms energy: -222.584839 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -45.384 flat angles P-C4'-P energy: -33.934 tors. eta vs tors. theta energy: -56.914 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: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -757.365151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.365151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.565151 (E_RNA) where: Base-Base interactions energy: -423.478 where: short stacking energy: -195.925 Base-Backbone interact. energy: -0.070 local terms energy: -242.017125 where: bonds (distance) C4'-P energy: -50.653 bonds (distance) P-C4' energy: -50.585 flat angles C4'-P-C4' energy: -51.241 flat angles P-C4'-P energy: -34.277 tors. eta vs tors. theta energy: -55.262 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: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -669.768401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.768401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.168401 (E_RNA) where: Base-Base interactions energy: -379.722 where: short stacking energy: -161.097 Base-Backbone interact. energy: 0.520 local terms energy: -196.966300 where: bonds (distance) C4'-P energy: -44.888 bonds (distance) P-C4' energy: -53.412 flat angles C4'-P-C4' energy: -37.892 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -36.367 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: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -566.011829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.011829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.011829 (E_RNA) where: Base-Base interactions energy: -313.327 where: short stacking energy: -132.998 Base-Backbone interact. energy: -0.122 local terms energy: -162.562206 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -15.229 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: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1067.224534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.224534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.424534 (E_RNA) where: Base-Base interactions energy: -670.954 where: short stacking energy: -294.292 Base-Backbone interact. energy: 0.441 local terms energy: -304.911495 where: bonds (distance) C4'-P energy: -47.094 bonds (distance) P-C4' energy: -61.176 flat angles C4'-P-C4' energy: -65.641 flat angles P-C4'-P energy: -43.805 tors. eta vs tors. theta energy: -87.196 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: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1034.668040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.668040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.068040 (E_RNA) where: Base-Base interactions energy: -625.096 where: short stacking energy: -276.597 Base-Backbone interact. energy: -0.832 local terms energy: -315.140100 where: bonds (distance) C4'-P energy: -60.309 bonds (distance) P-C4' energy: -58.122 flat angles C4'-P-C4' energy: -67.825 flat angles P-C4'-P energy: -41.690 tors. eta vs tors. theta energy: -87.193 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: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1015.959426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.959426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.159426 (E_RNA) where: Base-Base interactions energy: -642.397 where: short stacking energy: -283.998 Base-Backbone interact. energy: -1.900 local terms energy: -279.862849 where: bonds (distance) C4'-P energy: -48.939 bonds (distance) P-C4' energy: -49.629 flat angles C4'-P-C4' energy: -60.012 flat angles P-C4'-P energy: -35.404 tors. eta vs tors. theta energy: -85.878 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: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -990.344692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.344692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.544692 (E_RNA) where: Base-Base interactions energy: -618.506 where: short stacking energy: -268.255 Base-Backbone interact. energy: -0.285 local terms energy: -279.752871 where: bonds (distance) C4'-P energy: -53.979 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -55.762 flat angles P-C4'-P energy: -42.874 tors. eta vs tors. theta energy: -83.408 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: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -923.745260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.745260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.145260 (E_RNA) where: Base-Base interactions energy: -573.192 where: short stacking energy: -236.020 Base-Backbone interact. energy: -1.814 local terms energy: -255.139316 where: bonds (distance) C4'-P energy: -49.685 bonds (distance) P-C4' energy: -45.561 flat angles C4'-P-C4' energy: -57.384 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -71.328 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: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -834.107644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.107644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.307644 (E_RNA) where: Base-Base interactions energy: -504.124 where: short stacking energy: -223.602 Base-Backbone interact. energy: 1.437 local terms energy: -239.620593 where: bonds (distance) C4'-P energy: -36.774 bonds (distance) P-C4' energy: -59.993 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -33.963 tors. eta vs tors. theta energy: -58.541 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: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -818.703186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.703186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.103186 (E_RNA) where: Base-Base interactions energy: -476.988 where: short stacking energy: -212.599 Base-Backbone interact. energy: -0.582 local terms energy: -247.533321 where: bonds (distance) C4'-P energy: -48.236 bonds (distance) P-C4' energy: -52.771 flat angles C4'-P-C4' energy: -51.925 flat angles P-C4'-P energy: -36.212 tors. eta vs tors. theta energy: -58.389 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: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -735.582783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.582783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.582783 (E_RNA) where: Base-Base interactions energy: -409.914 where: short stacking energy: -173.524 Base-Backbone interact. energy: -0.326 local terms energy: -235.341940 where: bonds (distance) C4'-P energy: -50.628 bonds (distance) P-C4' energy: -50.796 flat angles C4'-P-C4' energy: -50.626 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -50.065 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: 396 Temperature: 1.300000 Total energy: -618.131259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.131259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.331259 (E_RNA) where: Base-Base interactions energy: -323.449 where: short stacking energy: -145.210 Base-Backbone interact. energy: -0.636 local terms energy: -202.245783 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -42.222 flat angles C4'-P-C4' energy: -46.760 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -37.468 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: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -628.415996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.415996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.215996 (E_RNA) where: Base-Base interactions energy: -359.563 where: short stacking energy: -151.930 Base-Backbone interact. energy: -2.364 local terms energy: -178.288487 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -51.305 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -27.822 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: 1, replica: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1045.725332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.725332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.125332 (E_RNA) where: Base-Base interactions energy: -660.988 where: short stacking energy: -274.869 Base-Backbone interact. energy: -1.773 local terms energy: -289.364499 where: bonds (distance) C4'-P energy: -49.726 bonds (distance) P-C4' energy: -54.834 flat angles C4'-P-C4' energy: -64.901 flat angles P-C4'-P energy: -40.829 tors. eta vs tors. theta energy: -79.075 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: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1053.661025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.661025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.861025 (E_RNA) where: Base-Base interactions energy: -669.527 where: short stacking energy: -288.792 Base-Backbone interact. energy: 4.094 local terms energy: -296.427701 where: bonds (distance) C4'-P energy: -53.902 bonds (distance) P-C4' energy: -45.592 flat angles C4'-P-C4' energy: -64.059 flat angles P-C4'-P energy: -42.467 tors. eta vs tors. theta energy: -90.408 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: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1024.412086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.412086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.612086 (E_RNA) where: Base-Base interactions energy: -637.256 where: short stacking energy: -283.708 Base-Backbone interact. energy: -0.741 local terms energy: -294.614742 where: bonds (distance) C4'-P energy: -54.756 bonds (distance) P-C4' energy: -59.205 flat angles C4'-P-C4' energy: -56.079 flat angles P-C4'-P energy: -34.865 tors. eta vs tors. theta energy: -89.710 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: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -981.853039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.853039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.053039 (E_RNA) where: Base-Base interactions energy: -612.946 where: short stacking energy: -253.589 Base-Backbone interact. energy: -0.802 local terms energy: -276.305114 where: bonds (distance) C4'-P energy: -56.343 bonds (distance) P-C4' energy: -55.134 flat angles C4'-P-C4' energy: -57.694 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -74.892 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: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -945.767367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.767367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.767367 (E_RNA) where: Base-Base interactions energy: -599.316 where: short stacking energy: -252.269 Base-Backbone interact. energy: -0.187 local terms energy: -256.265185 where: bonds (distance) C4'-P energy: -51.357 bonds (distance) P-C4' energy: -41.818 flat angles C4'-P-C4' energy: -57.560 flat angles P-C4'-P energy: -37.693 tors. eta vs tors. theta energy: -67.837 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: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -826.919677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.919677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.719677 (E_RNA) where: Base-Base interactions energy: -497.853 where: short stacking energy: -212.341 Base-Backbone interact. energy: 0.267 local terms energy: -241.134205 where: bonds (distance) C4'-P energy: -55.720 bonds (distance) P-C4' energy: -45.569 flat angles C4'-P-C4' energy: -53.765 flat angles P-C4'-P energy: -38.271 tors. eta vs tors. theta energy: -47.809 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: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -823.831812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.831812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.231812 (E_RNA) where: Base-Base interactions energy: -492.393 where: short stacking energy: -215.217 Base-Backbone interact. energy: -0.578 local terms energy: -237.260714 where: bonds (distance) C4'-P energy: -45.167 bonds (distance) P-C4' energy: -43.935 flat angles C4'-P-C4' energy: -51.210 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -68.995 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: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -748.971878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.971878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.371878 (E_RNA) where: Base-Base interactions energy: -434.027 where: short stacking energy: -177.302 Base-Backbone interact. energy: 0.799 local terms energy: -222.143658 where: bonds (distance) C4'-P energy: -53.852 bonds (distance) P-C4' energy: -45.969 flat angles C4'-P-C4' energy: -44.787 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -51.350 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: 397 Temperature: 1.300000 Total energy: -617.515105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.515105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.715105 (E_RNA) where: Base-Base interactions energy: -328.028 where: short stacking energy: -136.349 Base-Backbone interact. energy: -0.473 local terms energy: -197.214294 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -44.865 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -26.114 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: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -609.285019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.285019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.485019 (E_RNA) where: Base-Base interactions energy: -345.332 where: short stacking energy: -137.058 Base-Backbone interact. energy: 3.112 local terms energy: -175.265024 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -42.475 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -40.756 tors. eta vs tors. theta energy: -12.637 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: 1, replica: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1053.924018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.924018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.124018 (E_RNA) where: Base-Base interactions energy: -673.903 where: short stacking energy: -292.464 Base-Backbone interact. energy: -1.139 local terms energy: -287.081808 where: bonds (distance) C4'-P energy: -60.586 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -62.102 flat angles P-C4'-P energy: -38.963 tors. eta vs tors. theta energy: -77.890 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: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1044.968876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.968876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.368876 (E_RNA) where: Base-Base interactions energy: -649.568 where: short stacking energy: -286.893 Base-Backbone interact. energy: 0.509 local terms energy: -302.309219 where: bonds (distance) C4'-P energy: -49.038 bonds (distance) P-C4' energy: -63.030 flat angles C4'-P-C4' energy: -63.531 flat angles P-C4'-P energy: -41.151 tors. eta vs tors. theta energy: -85.559 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: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1016.176114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.176114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.376114 (E_RNA) where: Base-Base interactions energy: -628.579 where: short stacking energy: -292.084 Base-Backbone interact. energy: -0.483 local terms energy: -295.313275 where: bonds (distance) C4'-P energy: -54.420 bonds (distance) P-C4' energy: -51.821 flat angles C4'-P-C4' energy: -58.781 flat angles P-C4'-P energy: -35.191 tors. eta vs tors. theta energy: -95.101 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: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -965.576835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.576835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.776835 (E_RNA) where: Base-Base interactions energy: -612.846 where: short stacking energy: -246.397 Base-Backbone interact. energy: -0.482 local terms energy: -260.449535 where: bonds (distance) C4'-P energy: -50.002 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -53.673 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -75.541 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: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -951.920461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.920461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.120461 (E_RNA) where: Base-Base interactions energy: -582.761 where: short stacking energy: -248.687 Base-Backbone interact. energy: -1.738 local terms energy: -275.621895 where: bonds (distance) C4'-P energy: -55.280 bonds (distance) P-C4' energy: -51.020 flat angles C4'-P-C4' energy: -59.014 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -78.653 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: 6, replica: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -825.296261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.296261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.296261 (E_RNA) where: Base-Base interactions energy: -502.443 where: short stacking energy: -184.780 Base-Backbone interact. energy: -0.661 local terms energy: -232.192232 where: bonds (distance) C4'-P energy: -49.431 bonds (distance) P-C4' energy: -55.005 flat angles C4'-P-C4' energy: -46.615 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -49.483 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: 7, replica: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -757.290221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.290221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.490221 (E_RNA) where: Base-Base interactions energy: -440.996 where: short stacking energy: -200.348 Base-Backbone interact. energy: -1.204 local terms energy: -223.290646 where: bonds (distance) C4'-P energy: -47.178 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -52.361 flat angles P-C4'-P energy: -33.071 tors. eta vs tors. theta energy: -52.334 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: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -742.115275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.115275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.115275 (E_RNA) where: Base-Base interactions energy: -447.471 where: short stacking energy: -188.068 Base-Backbone interact. energy: -0.114 local terms energy: -204.530177 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -40.399 flat angles C4'-P-C4' energy: -53.666 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -48.193 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: 398 Temperature: 1.300000 Total energy: -639.532035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.532035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.932035 (E_RNA) where: Base-Base interactions energy: -366.456 where: short stacking energy: -163.364 Base-Backbone interact. energy: -0.917 local terms energy: -187.559063 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -47.793 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -32.772 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: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -582.114691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.114691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.314691 (E_RNA) where: Base-Base interactions energy: -313.162 where: short stacking energy: -136.320 Base-Backbone interact. energy: 1.105 local terms energy: -178.257104 where: bonds (distance) C4'-P energy: -42.499 bonds (distance) P-C4' energy: -39.049 flat angles C4'-P-C4' energy: -42.690 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -24.313 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: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1053.503176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.503176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.903176 (E_RNA) where: Base-Base interactions energy: -673.703 where: short stacking energy: -288.144 Base-Backbone interact. energy: -1.029 local terms energy: -285.170990 where: bonds (distance) C4'-P energy: -49.583 bonds (distance) P-C4' energy: -62.099 flat angles C4'-P-C4' energy: -53.937 flat angles P-C4'-P energy: -37.535 tors. eta vs tors. theta energy: -82.017 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: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1044.879211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.879211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.079211 (E_RNA) where: Base-Base interactions energy: -654.408 where: short stacking energy: -282.722 Base-Backbone interact. energy: -0.010 local terms energy: -298.660590 where: bonds (distance) C4'-P energy: -56.080 bonds (distance) P-C4' energy: -53.551 flat angles C4'-P-C4' energy: -54.286 flat angles P-C4'-P energy: -42.001 tors. eta vs tors. theta energy: -92.743 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: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1021.281485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.281485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.281485 (E_RNA) where: Base-Base interactions energy: -648.632 where: short stacking energy: -290.760 Base-Backbone interact. energy: -1.080 local terms energy: -281.569529 where: bonds (distance) C4'-P energy: -52.079 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -57.739 flat angles P-C4'-P energy: -37.972 tors. eta vs tors. theta energy: -82.613 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: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -982.517004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.517004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.717004 (E_RNA) where: Base-Base interactions energy: -627.101 where: short stacking energy: -258.774 Base-Backbone interact. energy: 0.170 local terms energy: -263.785157 where: bonds (distance) C4'-P energy: -49.651 bonds (distance) P-C4' energy: -54.554 flat angles C4'-P-C4' energy: -50.498 flat angles P-C4'-P energy: -40.377 tors. eta vs tors. theta energy: -68.705 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: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -948.280732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.280732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.480732 (E_RNA) where: Base-Base interactions energy: -602.799 where: short stacking energy: -251.259 Base-Backbone interact. energy: 1.154 local terms energy: -254.835811 where: bonds (distance) C4'-P energy: -39.735 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -64.122 flat angles P-C4'-P energy: -36.037 tors. eta vs tors. theta energy: -75.247 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: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -830.233844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.233844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.633844 (E_RNA) where: Base-Base interactions energy: -500.611 where: short stacking energy: -208.078 Base-Backbone interact. energy: 0.437 local terms energy: -236.460323 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -55.002 flat angles C4'-P-C4' energy: -47.041 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -58.915 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: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -777.577285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.577285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.777285 (E_RNA) where: Base-Base interactions energy: -462.410 where: short stacking energy: -209.118 Base-Backbone interact. energy: -0.337 local terms energy: -223.029752 where: bonds (distance) C4'-P energy: -47.091 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -53.603 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -59.404 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: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -753.471196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.471196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.671196 (E_RNA) where: Base-Base interactions energy: -444.412 where: short stacking energy: -202.104 Base-Backbone interact. energy: 0.052 local terms energy: -217.311610 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -51.888 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -50.003 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: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -629.442861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.442861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.642861 (E_RNA) where: Base-Base interactions energy: -348.387 where: short stacking energy: -148.651 Base-Backbone interact. energy: -2.185 local terms energy: -187.071498 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -54.617 flat angles C4'-P-C4' energy: -38.456 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -21.962 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: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -604.208436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.208436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.008436 (E_RNA) where: Base-Base interactions energy: -325.377 where: short stacking energy: -142.048 Base-Backbone interact. energy: -1.202 local terms energy: -189.428824 where: bonds (distance) C4'-P energy: -48.426 bonds (distance) P-C4' energy: -46.978 flat angles C4'-P-C4' energy: -38.955 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -30.864 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: 1, replica: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1066.538972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.538972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.938972 (E_RNA) where: Base-Base interactions energy: -671.015 where: short stacking energy: -301.737 Base-Backbone interact. energy: -0.136 local terms energy: -301.788237 where: bonds (distance) C4'-P energy: -57.291 bonds (distance) P-C4' energy: -53.907 flat angles C4'-P-C4' energy: -64.072 flat angles P-C4'-P energy: -40.187 tors. eta vs tors. theta energy: -86.331 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: 2, replica: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1026.220240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.220240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.420240 (E_RNA) where: Base-Base interactions energy: -646.053 where: short stacking energy: -273.724 Base-Backbone interact. energy: -0.307 local terms energy: -288.059284 where: bonds (distance) C4'-P energy: -53.940 bonds (distance) P-C4' energy: -57.048 flat angles C4'-P-C4' energy: -58.122 flat angles P-C4'-P energy: -39.195 tors. eta vs tors. theta energy: -79.754 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: 3, replica: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1026.863401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.863401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.063401 (E_RNA) where: Base-Base interactions energy: -644.909 where: short stacking energy: -278.230 Base-Backbone interact. energy: -0.120 local terms energy: -290.034898 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -59.038 flat angles C4'-P-C4' energy: -56.711 flat angles P-C4'-P energy: -43.269 tors. eta vs tors. theta energy: -87.303 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: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -995.989367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.989367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.389367 (E_RNA) where: Base-Base interactions energy: -626.319 where: short stacking energy: -271.165 Base-Backbone interact. energy: -0.705 local terms energy: -275.366105 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -50.814 flat angles C4'-P-C4' energy: -60.767 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -81.171 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: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -942.168631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.168631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.568631 (E_RNA) where: Base-Base interactions energy: -593.996 where: short stacking energy: -251.633 Base-Backbone interact. energy: -0.680 local terms energy: -253.893428 where: bonds (distance) C4'-P energy: -38.110 bonds (distance) P-C4' energy: -43.439 flat angles C4'-P-C4' energy: -58.446 flat angles P-C4'-P energy: -38.025 tors. eta vs tors. theta energy: -75.873 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: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -845.937718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.937718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.337718 (E_RNA) where: Base-Base interactions energy: -521.877 where: short stacking energy: -224.703 Base-Backbone interact. energy: -0.576 local terms energy: -229.884770 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -40.620 flat angles C4'-P-C4' energy: -54.301 flat angles P-C4'-P energy: -36.457 tors. eta vs tors. theta energy: -60.067 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: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -800.235107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.235107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.635107 (E_RNA) where: Base-Base interactions energy: -468.357 where: short stacking energy: -195.148 Base-Backbone interact. energy: -1.118 local terms energy: -237.160502 where: bonds (distance) C4'-P energy: -47.605 bonds (distance) P-C4' energy: -44.013 flat angles C4'-P-C4' energy: -50.892 flat angles P-C4'-P energy: -38.292 tors. eta vs tors. theta energy: -56.359 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: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -736.711179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.711179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.711179 (E_RNA) where: Base-Base interactions energy: -407.848 where: short stacking energy: -166.617 Base-Backbone interact. energy: 1.016 local terms energy: -239.879823 where: bonds (distance) C4'-P energy: -49.213 bonds (distance) P-C4' energy: -55.673 flat angles C4'-P-C4' energy: -45.340 flat angles P-C4'-P energy: -34.550 tors. eta vs tors. theta energy: -55.105 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: 400 Temperature: 1.300000 Total energy: -594.491996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.491996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.491996 (E_RNA) where: Base-Base interactions energy: -309.640 where: short stacking energy: -138.589 Base-Backbone interact. energy: -2.007 local terms energy: -192.845087 where: bonds (distance) C4'-P energy: -32.869 bonds (distance) P-C4' energy: -51.756 flat angles C4'-P-C4' energy: -46.747 flat angles P-C4'-P energy: -34.792 tors. eta vs tors. theta energy: -26.681 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: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -636.547673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.547673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.347673 (E_RNA) where: Base-Base interactions energy: -365.503 where: short stacking energy: -140.248 Base-Backbone interact. energy: 6.005 local terms energy: -188.849704 where: bonds (distance) C4'-P energy: -52.851 bonds (distance) P-C4' energy: -37.010 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -31.569 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: 1, replica: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1059.726999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.726999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.126999 (E_RNA) where: Base-Base interactions energy: -668.790 where: short stacking energy: -293.493 Base-Backbone interact. energy: 0.023 local terms energy: -297.359565 where: bonds (distance) C4'-P energy: -58.317 bonds (distance) P-C4' energy: -50.467 flat angles C4'-P-C4' energy: -62.438 flat angles P-C4'-P energy: -43.592 tors. eta vs tors. theta energy: -82.545 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: 2, replica: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1049.122578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.122578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.322578 (E_RNA) where: Base-Base interactions energy: -665.808 where: short stacking energy: -295.090 Base-Backbone interact. energy: -1.435 local terms energy: -290.079819 where: bonds (distance) C4'-P energy: -50.416 bonds (distance) P-C4' energy: -57.589 flat angles C4'-P-C4' energy: -58.174 flat angles P-C4'-P energy: -36.033 tors. eta vs tors. theta energy: -87.867 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: 3, replica: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1016.649187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.649187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.049187 (E_RNA) where: Base-Base interactions energy: -665.026 where: short stacking energy: -269.219 Base-Backbone interact. energy: 0.711 local terms energy: -258.734816 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -40.424 flat angles C4'-P-C4' energy: -54.750 flat angles P-C4'-P energy: -37.237 tors. eta vs tors. theta energy: -84.578 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: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -937.810313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.810313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.410313 (E_RNA) where: Base-Base interactions energy: -573.581 where: short stacking energy: -260.497 Base-Backbone interact. energy: 0.129 local terms energy: -277.958225 where: bonds (distance) C4'-P energy: -43.489 bonds (distance) P-C4' energy: -60.033 flat angles C4'-P-C4' energy: -55.610 flat angles P-C4'-P energy: -39.804 tors. eta vs tors. theta energy: -79.022 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: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -954.979308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.979308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.379308 (E_RNA) where: Base-Base interactions energy: -581.201 where: short stacking energy: -258.822 Base-Backbone interact. energy: 2.536 local terms energy: -282.714302 where: bonds (distance) C4'-P energy: -54.778 bonds (distance) P-C4' energy: -55.449 flat angles C4'-P-C4' energy: -57.910 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -80.055 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: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -811.656630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.656630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.856630 (E_RNA) where: Base-Base interactions energy: -481.292 where: short stacking energy: -229.562 Base-Backbone interact. energy: -0.144 local terms energy: -238.420284 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -51.591 flat angles C4'-P-C4' energy: -46.289 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -72.827 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: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -851.518497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.518497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.718497 (E_RNA) where: Base-Base interactions energy: -528.299 where: short stacking energy: -218.627 Base-Backbone interact. energy: -3.539 local terms energy: -227.880901 where: bonds (distance) C4'-P energy: -48.127 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -53.099 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -58.279 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: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -629.642197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.642197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.042197 (E_RNA) where: Base-Base interactions energy: -319.960 where: short stacking energy: -159.232 Base-Backbone interact. energy: -1.222 local terms energy: -214.860157 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -46.033 flat angles C4'-P-C4' energy: -52.106 flat angles P-C4'-P energy: -35.789 tors. eta vs tors. theta energy: -36.126 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: 401 Temperature: 1.300000 Total energy: -735.925727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.925727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.325727 (E_RNA) where: Base-Base interactions energy: -423.499 where: short stacking energy: -192.188 Base-Backbone interact. energy: -1.614 local terms energy: -217.212801 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -35.337 tors. eta vs tors. theta energy: -48.615 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: 401 Temperature: 1.350000 Total energy: -634.939502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.939502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.739502 (E_RNA) where: Base-Base interactions energy: -353.228 where: short stacking energy: -152.079 Base-Backbone interact. energy: -1.465 local terms energy: -201.046041 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -48.700 flat angles P-C4'-P energy: -38.024 tors. eta vs tors. theta energy: -26.441 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: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1070.251786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.251786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.651786 (E_RNA) where: Base-Base interactions energy: -672.637 where: short stacking energy: -302.840 Base-Backbone interact. energy: 1.616 local terms energy: -305.630782 where: bonds (distance) C4'-P energy: -53.771 bonds (distance) P-C4' energy: -54.697 flat angles C4'-P-C4' energy: -62.221 flat angles P-C4'-P energy: -43.952 tors. eta vs tors. theta energy: -90.990 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: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1032.632330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.632330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.032330 (E_RNA) where: Base-Base interactions energy: -639.556 where: short stacking energy: -279.946 Base-Backbone interact. energy: -0.622 local terms energy: -298.854213 where: bonds (distance) C4'-P energy: -52.083 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -61.790 flat angles P-C4'-P energy: -43.728 tors. eta vs tors. theta energy: -92.121 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: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1013.818128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.818128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.218128 (E_RNA) where: Base-Base interactions energy: -627.136 where: short stacking energy: -275.792 Base-Backbone interact. energy: -1.562 local terms energy: -291.519775 where: bonds (distance) C4'-P energy: -49.737 bonds (distance) P-C4' energy: -58.074 flat angles C4'-P-C4' energy: -57.754 flat angles P-C4'-P energy: -39.659 tors. eta vs tors. theta energy: -86.295 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: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -955.085429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.085429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.085429 (E_RNA) where: Base-Base interactions energy: -583.945 where: short stacking energy: -272.595 Base-Backbone interact. energy: 0.618 local terms energy: -281.759335 where: bonds (distance) C4'-P energy: -50.238 bonds (distance) P-C4' energy: -54.521 flat angles C4'-P-C4' energy: -54.152 flat angles P-C4'-P energy: -43.881 tors. eta vs tors. theta energy: -78.968 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: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -988.771852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.771852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.771852 (E_RNA) where: Base-Base interactions energy: -624.174 where: short stacking energy: -275.094 Base-Backbone interact. energy: -1.466 local terms energy: -273.132558 where: bonds (distance) C4'-P energy: -53.263 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -56.667 flat angles P-C4'-P energy: -35.198 tors. eta vs tors. theta energy: -87.562 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: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -806.838749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.838749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.038749 (E_RNA) where: Base-Base interactions energy: -472.330 where: short stacking energy: -206.062 Base-Backbone interact. energy: -0.611 local terms energy: -242.097902 where: bonds (distance) C4'-P energy: -50.505 bonds (distance) P-C4' energy: -55.505 flat angles C4'-P-C4' energy: -53.118 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -55.048 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: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -824.066681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.066681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.466681 (E_RNA) where: Base-Base interactions energy: -495.769 where: short stacking energy: -223.479 Base-Backbone interact. energy: -0.968 local terms energy: -233.729519 where: bonds (distance) C4'-P energy: -40.608 bonds (distance) P-C4' energy: -50.334 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -38.501 tors. eta vs tors. theta energy: -61.831 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: 402 Temperature: 1.250000 Total energy: -650.586591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.586591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.586591 (E_RNA) where: Base-Base interactions energy: -362.113 where: short stacking energy: -154.991 Base-Backbone interact. energy: -0.672 local terms energy: -197.802204 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -36.554 tors. eta vs tors. theta energy: -32.418 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: 402 Temperature: 1.300000 Total energy: -661.413662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.413662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.613662 (E_RNA) where: Base-Base interactions energy: -387.335 where: short stacking energy: -170.893 Base-Backbone interact. energy: 0.395 local terms energy: -191.673389 where: bonds (distance) C4'-P energy: -43.480 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -32.419 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: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -683.908386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.908386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.308386 (E_RNA) where: Base-Base interactions energy: -419.405 where: short stacking energy: -160.597 Base-Backbone interact. energy: 0.473 local terms energy: -171.376522 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -45.563 flat angles C4'-P-C4' energy: -49.640 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -32.788 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: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1072.382616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.382616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.782616 (E_RNA) where: Base-Base interactions energy: -662.041 where: short stacking energy: -290.988 Base-Backbone interact. energy: 0.005 local terms energy: -316.746096 where: bonds (distance) C4'-P energy: -59.791 bonds (distance) P-C4' energy: -63.928 flat angles C4'-P-C4' energy: -62.123 flat angles P-C4'-P energy: -41.184 tors. eta vs tors. theta energy: -89.719 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: 2, replica: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1046.402932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.402932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.802932 (E_RNA) where: Base-Base interactions energy: -660.305 where: short stacking energy: -285.112 Base-Backbone interact. energy: 0.394 local terms energy: -292.891536 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -58.185 flat angles C4'-P-C4' energy: -59.835 flat angles P-C4'-P energy: -39.715 tors. eta vs tors. theta energy: -87.173 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: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1004.749113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.749113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.149113 (E_RNA) where: Base-Base interactions energy: -623.579 where: short stacking energy: -256.832 Base-Backbone interact. energy: -0.752 local terms energy: -286.818786 where: bonds (distance) C4'-P energy: -54.304 bonds (distance) P-C4' energy: -53.013 flat angles C4'-P-C4' energy: -58.401 flat angles P-C4'-P energy: -39.721 tors. eta vs tors. theta energy: -81.380 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: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -976.117942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.117942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.317942 (E_RNA) where: Base-Base interactions energy: -589.694 where: short stacking energy: -251.988 Base-Backbone interact. energy: -0.508 local terms energy: -294.115625 where: bonds (distance) C4'-P energy: -57.450 bonds (distance) P-C4' energy: -53.693 flat angles C4'-P-C4' energy: -58.838 flat angles P-C4'-P energy: -42.268 tors. eta vs tors. theta energy: -81.865 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: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -954.124304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.124304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.124304 (E_RNA) where: Base-Base interactions energy: -594.986 where: short stacking energy: -263.879 Base-Backbone interact. energy: -1.199 local terms energy: -267.939541 where: bonds (distance) C4'-P energy: -47.177 bonds (distance) P-C4' energy: -56.004 flat angles C4'-P-C4' energy: -59.006 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -75.395 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: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -784.350082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.350082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.550082 (E_RNA) where: Base-Base interactions energy: -454.848 where: short stacking energy: -191.392 Base-Backbone interact. energy: -0.294 local terms energy: -237.407305 where: bonds (distance) C4'-P energy: -38.377 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -50.571 flat angles P-C4'-P energy: -42.533 tors. eta vs tors. theta energy: -58.343 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: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -799.144800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.144800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.544800 (E_RNA) where: Base-Base interactions energy: -467.400 where: short stacking energy: -203.068 Base-Backbone interact. energy: -0.788 local terms energy: -237.357134 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -50.026 flat angles C4'-P-C4' energy: -60.785 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: -55.253 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: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -705.445449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.445449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.245449 (E_RNA) where: Base-Base interactions energy: -404.764 where: short stacking energy: -175.338 Base-Backbone interact. energy: 4.893 local terms energy: -217.374555 where: bonds (distance) C4'-P energy: -46.446 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -49.104 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -42.090 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: 403 Temperature: 1.300000 Total energy: -649.912105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.912105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.112105 (E_RNA) where: Base-Base interactions energy: -360.929 where: short stacking energy: -166.410 Base-Backbone interact. energy: -0.364 local terms energy: -196.819141 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -51.763 flat angles P-C4'-P energy: -37.636 tors. eta vs tors. theta energy: -26.567 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: 403 Temperature: 1.350000 Total energy: -635.846718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.846718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.046718 (E_RNA) where: Base-Base interactions energy: -353.033 where: short stacking energy: -156.752 Base-Backbone interact. energy: 1.466 local terms energy: -192.479366 where: bonds (distance) C4'-P energy: -48.759 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -38.761 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -30.696 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: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1060.306529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.306529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.706529 (E_RNA) where: Base-Base interactions energy: -672.602 where: short stacking energy: -292.512 Base-Backbone interact. energy: -1.283 local terms energy: -292.821668 where: bonds (distance) C4'-P energy: -57.867 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -58.455 flat angles P-C4'-P energy: -41.387 tors. eta vs tors. theta energy: -87.767 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: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1038.092412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.092412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.492412 (E_RNA) where: Base-Base interactions energy: -657.902 where: short stacking energy: -291.162 Base-Backbone interact. energy: -0.205 local terms energy: -286.385248 where: bonds (distance) C4'-P energy: -52.110 bonds (distance) P-C4' energy: -46.626 flat angles C4'-P-C4' energy: -62.293 flat angles P-C4'-P energy: -40.681 tors. eta vs tors. theta energy: -84.676 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: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -995.586478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.586478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.786478 (E_RNA) where: Base-Base interactions energy: -618.545 where: short stacking energy: -262.645 Base-Backbone interact. energy: -0.215 local terms energy: -285.026895 where: bonds (distance) C4'-P energy: -57.053 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -61.408 flat angles P-C4'-P energy: -40.108 tors. eta vs tors. theta energy: -81.214 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: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -975.727603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.727603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.927603 (E_RNA) where: Base-Base interactions energy: -601.276 where: short stacking energy: -251.614 Base-Backbone interact. energy: -2.329 local terms energy: -280.322017 where: bonds (distance) C4'-P energy: -51.616 bonds (distance) P-C4' energy: -56.123 flat angles C4'-P-C4' energy: -61.925 flat angles P-C4'-P energy: -34.587 tors. eta vs tors. theta energy: -76.070 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: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -942.834408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.834408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.034408 (E_RNA) where: Base-Base interactions energy: -593.220 where: short stacking energy: -258.523 Base-Backbone interact. energy: -0.303 local terms energy: -257.511324 where: bonds (distance) C4'-P energy: -43.437 bonds (distance) P-C4' energy: -51.918 flat angles C4'-P-C4' energy: -46.849 flat angles P-C4'-P energy: -38.465 tors. eta vs tors. theta energy: -76.842 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: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -800.852838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.852838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.252838 (E_RNA) where: Base-Base interactions energy: -475.751 where: short stacking energy: -202.478 Base-Backbone interact. energy: 0.096 local terms energy: -231.597911 where: bonds (distance) C4'-P energy: -45.162 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -56.909 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -58.812 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: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -832.795392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.795392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.995392 (E_RNA) where: Base-Base interactions energy: -502.606 where: short stacking energy: -210.588 Base-Backbone interact. energy: -2.160 local terms energy: -236.229455 where: bonds (distance) C4'-P energy: -48.732 bonds (distance) P-C4' energy: -50.561 flat angles C4'-P-C4' energy: -46.494 flat angles P-C4'-P energy: -39.742 tors. eta vs tors. theta energy: -50.700 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: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -716.732343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.732343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.332343 (E_RNA) where: Base-Base interactions energy: -423.258 where: short stacking energy: -165.836 Base-Backbone interact. energy: -1.130 local terms energy: -205.944625 where: bonds (distance) C4'-P energy: -50.052 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -43.195 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -42.499 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: 404 Temperature: 1.300000 Total energy: -636.859002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.859002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.459002 (E_RNA) where: Base-Base interactions energy: -345.747 where: short stacking energy: -149.247 Base-Backbone interact. energy: 2.871 local terms energy: -207.582847 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -51.035 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -32.272 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: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -588.651328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.651328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.651328 (E_RNA) where: Base-Base interactions energy: -314.517 where: short stacking energy: -135.162 Base-Backbone interact. energy: -0.317 local terms energy: -183.816866 where: bonds (distance) C4'-P energy: -46.526 bonds (distance) P-C4' energy: -42.888 flat angles C4'-P-C4' energy: -46.434 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -18.392 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: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1065.213997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.213997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.613997 (E_RNA) where: Base-Base interactions energy: -669.088 where: short stacking energy: -287.712 Base-Backbone interact. energy: 0.685 local terms energy: -303.210582 where: bonds (distance) C4'-P energy: -56.020 bonds (distance) P-C4' energy: -58.385 flat angles C4'-P-C4' energy: -62.755 flat angles P-C4'-P energy: -38.393 tors. eta vs tors. theta energy: -87.657 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: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1032.791829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.791829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.191829 (E_RNA) where: Base-Base interactions energy: -647.652 where: short stacking energy: -282.860 Base-Backbone interact. energy: 1.529 local terms energy: -293.068802 where: bonds (distance) C4'-P energy: -53.171 bonds (distance) P-C4' energy: -57.132 flat angles C4'-P-C4' energy: -54.352 flat angles P-C4'-P energy: -42.577 tors. eta vs tors. theta energy: -85.836 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: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1002.176376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.176376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.576376 (E_RNA) where: Base-Base interactions energy: -623.028 where: short stacking energy: -271.999 Base-Backbone interact. energy: -0.789 local terms energy: -284.759159 where: bonds (distance) C4'-P energy: -46.156 bonds (distance) P-C4' energy: -54.513 flat angles C4'-P-C4' energy: -56.622 flat angles P-C4'-P energy: -41.664 tors. eta vs tors. theta energy: -85.805 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: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -978.461617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.461617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.661617 (E_RNA) where: Base-Base interactions energy: -618.463 where: short stacking energy: -250.790 Base-Backbone interact. energy: -0.587 local terms energy: -267.611614 where: bonds (distance) C4'-P energy: -52.386 bonds (distance) P-C4' energy: -43.297 flat angles C4'-P-C4' energy: -55.842 flat angles P-C4'-P energy: -44.113 tors. eta vs tors. theta energy: -71.974 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: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -940.097037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.097037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.297037 (E_RNA) where: Base-Base interactions energy: -578.514 where: short stacking energy: -257.928 Base-Backbone interact. energy: -0.293 local terms energy: -269.490554 where: bonds (distance) C4'-P energy: -49.660 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -55.881 flat angles P-C4'-P energy: -39.654 tors. eta vs tors. theta energy: -79.903 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: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -814.590609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.590609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.590609 (E_RNA) where: Base-Base interactions energy: -491.185 where: short stacking energy: -210.874 Base-Backbone interact. energy: -0.385 local terms energy: -233.019900 where: bonds (distance) C4'-P energy: -50.291 bonds (distance) P-C4' energy: -48.827 flat angles C4'-P-C4' energy: -48.249 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -59.323 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: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -794.776657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.776657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.376657 (E_RNA) where: Base-Base interactions energy: -468.806 where: short stacking energy: -207.490 Base-Backbone interact. energy: -0.003 local terms energy: -239.568219 where: bonds (distance) C4'-P energy: -50.438 bonds (distance) P-C4' energy: -36.062 flat angles C4'-P-C4' energy: -49.632 flat angles P-C4'-P energy: -36.796 tors. eta vs tors. theta energy: -66.641 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: 405 Temperature: 1.250000 Total energy: -751.700333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.700333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.300333 (E_RNA) where: Base-Base interactions energy: -465.642 where: short stacking energy: -185.117 Base-Backbone interact. energy: 2.916 local terms energy: -202.574847 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -44.940 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -44.018 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: 405 Temperature: 1.300000 Total energy: -635.419846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.419846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.019846 (E_RNA) where: Base-Base interactions energy: -333.029 where: short stacking energy: -148.727 Base-Backbone interact. energy: 0.072 local terms energy: -216.063026 where: bonds (distance) C4'-P energy: -45.258 bonds (distance) P-C4' energy: -51.255 flat angles C4'-P-C4' energy: -49.263 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -37.955 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: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -594.874199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.874199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.874199 (E_RNA) where: Base-Base interactions energy: -317.923 where: short stacking energy: -135.014 Base-Backbone interact. energy: -0.895 local terms energy: -186.056291 where: bonds (distance) C4'-P energy: -53.750 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -48.873 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -19.119 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: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1058.162497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.162497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.562497 (E_RNA) where: Base-Base interactions energy: -661.090 where: short stacking energy: -280.193 Base-Backbone interact. energy: -1.022 local terms energy: -302.450873 where: bonds (distance) C4'-P energy: -58.362 bonds (distance) P-C4' energy: -52.502 flat angles C4'-P-C4' energy: -64.875 flat angles P-C4'-P energy: -43.743 tors. eta vs tors. theta energy: -82.968 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: 2, replica: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1045.309724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.309724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.709724 (E_RNA) where: Base-Base interactions energy: -646.809 where: short stacking energy: -276.652 Base-Backbone interact. energy: 0.021 local terms energy: -304.922237 where: bonds (distance) C4'-P energy: -57.169 bonds (distance) P-C4' energy: -49.093 flat angles C4'-P-C4' energy: -64.081 flat angles P-C4'-P energy: -47.590 tors. eta vs tors. theta energy: -86.989 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: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -988.943864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.943864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.943864 (E_RNA) where: Base-Base interactions energy: -614.680 where: short stacking energy: -288.545 Base-Backbone interact. energy: -2.518 local terms energy: -281.746685 where: bonds (distance) C4'-P energy: -51.166 bonds (distance) P-C4' energy: -49.734 flat angles C4'-P-C4' energy: -57.114 flat angles P-C4'-P energy: -39.057 tors. eta vs tors. theta energy: -84.675 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: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -965.602183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.602183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.002183 (E_RNA) where: Base-Base interactions energy: -621.873 where: short stacking energy: -250.998 Base-Backbone interact. energy: 0.578 local terms energy: -250.707825 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -52.298 flat angles P-C4'-P energy: -42.539 tors. eta vs tors. theta energy: -71.003 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: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -948.172626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.172626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.172626 (E_RNA) where: Base-Base interactions energy: -577.218 where: short stacking energy: -249.245 Base-Backbone interact. energy: -1.951 local terms energy: -279.004389 where: bonds (distance) C4'-P energy: -55.446 bonds (distance) P-C4' energy: -46.913 flat angles C4'-P-C4' energy: -57.905 flat angles P-C4'-P energy: -39.175 tors. eta vs tors. theta energy: -79.566 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: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -836.206173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.206173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.406173 (E_RNA) where: Base-Base interactions energy: -487.523 where: short stacking energy: -209.145 Base-Backbone interact. energy: 0.405 local terms energy: -257.289139 where: bonds (distance) C4'-P energy: -54.789 bonds (distance) P-C4' energy: -49.007 flat angles C4'-P-C4' energy: -55.430 flat angles P-C4'-P energy: -39.552 tors. eta vs tors. theta energy: -58.511 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: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -814.630903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.630903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.230903 (E_RNA) where: Base-Base interactions energy: -493.972 where: short stacking energy: -221.116 Base-Backbone interact. energy: 2.036 local terms energy: -236.294321 where: bonds (distance) C4'-P energy: -50.693 bonds (distance) P-C4' energy: -40.361 flat angles C4'-P-C4' energy: -54.706 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -57.424 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: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -773.494825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.494825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.494825 (E_RNA) where: Base-Base interactions energy: -458.026 where: short stacking energy: -216.911 Base-Backbone interact. energy: 0.729 local terms energy: -226.198025 where: bonds (distance) C4'-P energy: -52.348 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -51.715 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -57.191 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: 406 Temperature: 1.300000 Total energy: -640.642067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.642067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.042067 (E_RNA) where: Base-Base interactions energy: -344.873 where: short stacking energy: -145.471 Base-Backbone interact. energy: 2.094 local terms energy: -204.263694 where: bonds (distance) C4'-P energy: -50.436 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -52.791 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -33.840 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: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -597.394418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.394418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.594418 (E_RNA) where: Base-Base interactions energy: -312.036 where: short stacking energy: -135.260 Base-Backbone interact. energy: -0.579 local terms energy: -192.978988 where: bonds (distance) C4'-P energy: -48.058 bonds (distance) P-C4' energy: -46.356 flat angles C4'-P-C4' energy: -47.712 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -27.486 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: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1062.687334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.687334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.887334 (E_RNA) where: Base-Base interactions energy: -673.608 where: short stacking energy: -291.461 Base-Backbone interact. energy: 1.399 local terms energy: -298.678156 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -59.136 flat angles C4'-P-C4' energy: -63.973 flat angles P-C4'-P energy: -42.153 tors. eta vs tors. theta energy: -89.354 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: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1019.060519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.060519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.460519 (E_RNA) where: Base-Base interactions energy: -625.840 where: short stacking energy: -276.984 Base-Backbone interact. energy: -0.527 local terms energy: -299.093356 where: bonds (distance) C4'-P energy: -58.824 bonds (distance) P-C4' energy: -54.515 flat angles C4'-P-C4' energy: -62.447 flat angles P-C4'-P energy: -39.615 tors. eta vs tors. theta energy: -83.693 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: 3, replica: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1012.698777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.698777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.098777 (E_RNA) where: Base-Base interactions energy: -621.582 where: short stacking energy: -275.768 Base-Backbone interact. energy: -3.179 local terms energy: -294.337824 where: bonds (distance) C4'-P energy: -56.588 bonds (distance) P-C4' energy: -58.967 flat angles C4'-P-C4' energy: -54.693 flat angles P-C4'-P energy: -40.152 tors. eta vs tors. theta energy: -83.938 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: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -956.640165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.640165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.840165 (E_RNA) where: Base-Base interactions energy: -600.990 where: short stacking energy: -253.703 Base-Backbone interact. energy: -1.170 local terms energy: -262.680507 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -48.039 flat angles C4'-P-C4' energy: -61.772 flat angles P-C4'-P energy: -37.306 tors. eta vs tors. theta energy: -70.827 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: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -954.625663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.625663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.425663 (E_RNA) where: Base-Base interactions energy: -605.053 where: short stacking energy: -244.316 Base-Backbone interact. energy: -0.103 local terms energy: -261.269984 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -55.989 flat angles P-C4'-P energy: -37.868 tors. eta vs tors. theta energy: -77.139 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: 407 Temperature: 1.150000 Total energy: -811.702319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.702319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.102319 (E_RNA) where: Base-Base interactions energy: -478.815 where: short stacking energy: -214.953 Base-Backbone interact. energy: -0.809 local terms energy: -238.478424 where: bonds (distance) C4'-P energy: -54.813 bonds (distance) P-C4' energy: -46.430 flat angles C4'-P-C4' energy: -45.706 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -61.754 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: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -811.281069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.281069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.481069 (E_RNA) where: Base-Base interactions energy: -490.704 where: short stacking energy: -214.563 Base-Backbone interact. energy: 0.513 local terms energy: -229.290032 where: bonds (distance) C4'-P energy: -35.407 bonds (distance) P-C4' energy: -45.897 flat angles C4'-P-C4' energy: -47.417 flat angles P-C4'-P energy: -41.785 tors. eta vs tors. theta energy: -58.784 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: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -675.431151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.431151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.031151 (E_RNA) where: Base-Base interactions energy: -373.699 where: short stacking energy: -166.503 Base-Backbone interact. energy: -0.279 local terms energy: -215.053007 where: bonds (distance) C4'-P energy: -36.431 bonds (distance) P-C4' energy: -52.511 flat angles C4'-P-C4' energy: -52.933 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -37.112 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: 407 Temperature: 1.300000 Total energy: -707.009088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.009088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.009088 (E_RNA) where: Base-Base interactions energy: -399.238 where: short stacking energy: -172.570 Base-Backbone interact. energy: 0.431 local terms energy: -218.202263 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -56.460 flat angles P-C4'-P energy: -39.058 tors. eta vs tors. theta energy: -49.829 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: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -583.848745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.848745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.848745 (E_RNA) where: Base-Base interactions energy: -305.464 where: short stacking energy: -130.334 Base-Backbone interact. energy: -0.259 local terms energy: -188.125245 where: bonds (distance) C4'-P energy: -51.041 bonds (distance) P-C4' energy: -48.068 flat angles C4'-P-C4' energy: -51.557 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -24.091 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: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1055.805596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.805596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.205596 (E_RNA) where: Base-Base interactions energy: -671.447 where: short stacking energy: -282.658 Base-Backbone interact. energy: -0.755 local terms energy: -290.003457 where: bonds (distance) C4'-P energy: -52.248 bonds (distance) P-C4' energy: -56.422 flat angles C4'-P-C4' energy: -59.515 flat angles P-C4'-P energy: -38.249 tors. eta vs tors. theta energy: -83.569 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: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1054.119127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.119127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.519127 (E_RNA) where: Base-Base interactions energy: -656.494 where: short stacking energy: -288.211 Base-Backbone interact. energy: 0.466 local terms energy: -304.490679 where: bonds (distance) C4'-P energy: -52.423 bonds (distance) P-C4' energy: -62.576 flat angles C4'-P-C4' energy: -56.317 flat angles P-C4'-P energy: -43.008 tors. eta vs tors. theta energy: -90.166 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: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -979.214347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.214347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.614347 (E_RNA) where: Base-Base interactions energy: -593.352 where: short stacking energy: -269.610 Base-Backbone interact. energy: -0.415 local terms energy: -291.847504 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -62.220 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -40.842 tors. eta vs tors. theta energy: -84.063 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: 4, replica: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -986.083965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.083965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.083965 (E_RNA) where: Base-Base interactions energy: -607.352 where: short stacking energy: -271.902 Base-Backbone interact. energy: -0.788 local terms energy: -287.943350 where: bonds (distance) C4'-P energy: -47.537 bonds (distance) P-C4' energy: -56.197 flat angles C4'-P-C4' energy: -59.172 flat angles P-C4'-P energy: -43.914 tors. eta vs tors. theta energy: -81.123 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: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -952.485020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.485020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.885020 (E_RNA) where: Base-Base interactions energy: -593.029 where: short stacking energy: -250.311 Base-Backbone interact. energy: -0.255 local terms energy: -265.600713 where: bonds (distance) C4'-P energy: -50.036 bonds (distance) P-C4' energy: -46.529 flat angles C4'-P-C4' energy: -53.043 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -83.638 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: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -794.406762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.406762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.206762 (E_RNA) where: Base-Base interactions energy: -477.618 where: short stacking energy: -201.549 Base-Backbone interact. energy: 0.890 local terms energy: -229.478845 where: bonds (distance) C4'-P energy: -41.281 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -54.832 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -57.077 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: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -821.803322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.803322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.003322 (E_RNA) where: Base-Base interactions energy: -499.857 where: short stacking energy: -212.482 Base-Backbone interact. energy: 2.301 local terms energy: -232.447097 where: bonds (distance) C4'-P energy: -46.499 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -51.451 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -54.924 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: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -720.868898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.868898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.868898 (E_RNA) where: Base-Base interactions energy: -412.511 where: short stacking energy: -175.766 Base-Backbone interact. energy: 2.846 local terms energy: -221.203993 where: bonds (distance) C4'-P energy: -46.083 bonds (distance) P-C4' energy: -58.910 flat angles C4'-P-C4' energy: -45.784 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -33.931 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: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -701.187695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.187695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.387695 (E_RNA) where: Base-Base interactions energy: -400.870 where: short stacking energy: -180.336 Base-Backbone interact. energy: 0.162 local terms energy: -208.680345 where: bonds (distance) C4'-P energy: -49.772 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -49.579 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -45.524 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: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -551.534753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.534753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.734753 (E_RNA) where: Base-Base interactions energy: -266.830 where: short stacking energy: -104.597 Base-Backbone interact. energy: -1.195 local terms energy: -191.709927 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -52.304 flat angles C4'-P-C4' energy: -45.885 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -20.579 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: 1, replica: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1055.701473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.701473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.901473 (E_RNA) where: Base-Base interactions energy: -663.450 where: short stacking energy: -295.494 Base-Backbone interact. energy: -0.678 local terms energy: -299.773190 where: bonds (distance) C4'-P energy: -52.626 bonds (distance) P-C4' energy: -59.598 flat angles C4'-P-C4' energy: -59.839 flat angles P-C4'-P energy: -36.657 tors. eta vs tors. theta energy: -91.053 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: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1049.029921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.029921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.429921 (E_RNA) where: Base-Base interactions energy: -652.826 where: short stacking energy: -278.757 Base-Backbone interact. energy: -0.261 local terms energy: -302.342182 where: bonds (distance) C4'-P energy: -50.043 bonds (distance) P-C4' energy: -57.723 flat angles C4'-P-C4' energy: -59.653 flat angles P-C4'-P energy: -43.776 tors. eta vs tors. theta energy: -91.147 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: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -972.587487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.587487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.987487 (E_RNA) where: Base-Base interactions energy: -590.161 where: short stacking energy: -274.900 Base-Backbone interact. energy: -1.646 local terms energy: -287.180613 where: bonds (distance) C4'-P energy: -46.504 bonds (distance) P-C4' energy: -54.428 flat angles C4'-P-C4' energy: -62.540 flat angles P-C4'-P energy: -42.457 tors. eta vs tors. theta energy: -81.251 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: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -989.015512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.015512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.015512 (E_RNA) where: Base-Base interactions energy: -626.258 where: short stacking energy: -276.196 Base-Backbone interact. energy: -0.134 local terms energy: -272.623614 where: bonds (distance) C4'-P energy: -47.702 bonds (distance) P-C4' energy: -49.313 flat angles C4'-P-C4' energy: -59.064 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -84.730 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: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -963.183948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.183948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.583948 (E_RNA) where: Base-Base interactions energy: -614.939 where: short stacking energy: -258.414 Base-Backbone interact. energy: -1.057 local terms energy: -253.588367 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -49.524 flat angles C4'-P-C4' energy: -50.274 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -80.482 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: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -824.451153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.451153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.651153 (E_RNA) where: Base-Base interactions energy: -488.642 where: short stacking energy: -208.057 Base-Backbone interact. energy: -0.216 local terms energy: -243.793438 where: bonds (distance) C4'-P energy: -47.568 bonds (distance) P-C4' energy: -54.524 flat angles C4'-P-C4' energy: -53.047 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -58.420 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: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -784.193190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.193190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.993190 (E_RNA) where: Base-Base interactions energy: -469.263 where: short stacking energy: -205.050 Base-Backbone interact. energy: 3.133 local terms energy: -229.863115 where: bonds (distance) C4'-P energy: -47.263 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -47.336 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -56.514 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: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -750.983784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.983784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.183784 (E_RNA) where: Base-Base interactions energy: -444.077 where: short stacking energy: -199.653 Base-Backbone interact. energy: -0.421 local terms energy: -214.685750 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -44.964 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -49.841 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: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -731.069841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.069841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.269841 (E_RNA) where: Base-Base interactions energy: -421.630 where: short stacking energy: -185.567 Base-Backbone interact. energy: -0.324 local terms energy: -217.315525 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -49.491 flat angles C4'-P-C4' energy: -56.643 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -45.885 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: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -555.516371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.516371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.716371 (E_RNA) where: Base-Base interactions energy: -308.598 where: short stacking energy: -134.560 Base-Backbone interact. energy: 2.682 local terms energy: -157.800521 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -21.354 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: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1067.661423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.661423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.061423 (E_RNA) where: Base-Base interactions energy: -671.257 where: short stacking energy: -304.040 Base-Backbone interact. energy: 0.363 local terms energy: -303.167361 where: bonds (distance) C4'-P energy: -56.411 bonds (distance) P-C4' energy: -55.384 flat angles C4'-P-C4' energy: -62.740 flat angles P-C4'-P energy: -42.779 tors. eta vs tors. theta energy: -85.853 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: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1049.658369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.658369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.858369 (E_RNA) where: Base-Base interactions energy: -650.081 where: short stacking energy: -280.053 Base-Backbone interact. energy: -1.211 local terms energy: -306.566921 where: bonds (distance) C4'-P energy: -52.825 bonds (distance) P-C4' energy: -59.830 flat angles C4'-P-C4' energy: -58.172 flat angles P-C4'-P energy: -46.067 tors. eta vs tors. theta energy: -89.673 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: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1008.398919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.398919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.598919 (E_RNA) where: Base-Base interactions energy: -622.727 where: short stacking energy: -288.988 Base-Backbone interact. energy: -0.449 local terms energy: -293.422609 where: bonds (distance) C4'-P energy: -51.377 bonds (distance) P-C4' energy: -53.223 flat angles C4'-P-C4' energy: -58.165 flat angles P-C4'-P energy: -44.310 tors. eta vs tors. theta energy: -86.347 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: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -977.535484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.535484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.935484 (E_RNA) where: Base-Base interactions energy: -607.585 where: short stacking energy: -267.958 Base-Backbone interact. energy: 0.323 local terms energy: -276.673440 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -55.464 flat angles C4'-P-C4' energy: -60.141 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -83.778 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: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -946.461838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.461838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.861838 (E_RNA) where: Base-Base interactions energy: -596.792 where: short stacking energy: -249.610 Base-Backbone interact. energy: -1.207 local terms energy: -254.862769 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -55.585 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -71.486 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: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -844.414791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.414791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.814791 (E_RNA) where: Base-Base interactions energy: -500.856 where: short stacking energy: -209.282 Base-Backbone interact. energy: -0.713 local terms energy: -249.246413 where: bonds (distance) C4'-P energy: -49.566 bonds (distance) P-C4' energy: -58.760 flat angles C4'-P-C4' energy: -45.950 flat angles P-C4'-P energy: -41.769 tors. eta vs tors. theta energy: -53.201 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: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -759.036304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.036304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.236304 (E_RNA) where: Base-Base interactions energy: -456.285 where: short stacking energy: -208.101 Base-Backbone interact. energy: -0.244 local terms energy: -210.707015 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -42.111 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -57.894 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: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -669.049694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.049694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.249694 (E_RNA) where: Base-Base interactions energy: -378.396 where: short stacking energy: -155.485 Base-Backbone interact. energy: 0.704 local terms energy: -208.557661 where: bonds (distance) C4'-P energy: -45.836 bonds (distance) P-C4' energy: -37.328 flat angles C4'-P-C4' energy: -54.527 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -42.817 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: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -710.054424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.054424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.454424 (E_RNA) where: Base-Base interactions energy: -417.991 where: short stacking energy: -168.460 Base-Backbone interact. energy: 0.220 local terms energy: -198.683093 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -35.760 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -42.272 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: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -588.899954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.899954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.099954 (E_RNA) where: Base-Base interactions energy: -311.737 where: short stacking energy: -143.970 Base-Backbone interact. energy: 0.167 local terms energy: -185.529426 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -49.976 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -33.656 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: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1065.288425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.288425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.688425 (E_RNA) where: Base-Base interactions energy: -680.811 where: short stacking energy: -303.066 Base-Backbone interact. energy: -0.797 local terms energy: -290.080277 where: bonds (distance) C4'-P energy: -51.868 bonds (distance) P-C4' energy: -54.062 flat angles C4'-P-C4' energy: -56.542 flat angles P-C4'-P energy: -39.098 tors. eta vs tors. theta energy: -88.510 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: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1071.168509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.168509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.168509 (E_RNA) where: Base-Base interactions energy: -673.714 where: short stacking energy: -290.938 Base-Backbone interact. energy: -0.743 local terms energy: -306.711695 where: bonds (distance) C4'-P energy: -58.109 bonds (distance) P-C4' energy: -52.067 flat angles C4'-P-C4' energy: -65.977 flat angles P-C4'-P energy: -42.719 tors. eta vs tors. theta energy: -87.840 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: 411 Temperature: 1.000000 Total energy: -1021.067409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.067409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.467409 (E_RNA) where: Base-Base interactions energy: -638.651 where: short stacking energy: -290.634 Base-Backbone interact. energy: -1.339 local terms energy: -287.476710 where: bonds (distance) C4'-P energy: -44.492 bonds (distance) P-C4' energy: -49.061 flat angles C4'-P-C4' energy: -63.444 flat angles P-C4'-P energy: -42.762 tors. eta vs tors. theta energy: -87.717 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: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -986.998356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.998356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.398356 (E_RNA) where: Base-Base interactions energy: -609.716 where: short stacking energy: -269.858 Base-Backbone interact. energy: -1.332 local terms energy: -282.350128 where: bonds (distance) C4'-P energy: -56.722 bonds (distance) P-C4' energy: -47.472 flat angles C4'-P-C4' energy: -55.479 flat angles P-C4'-P energy: -38.063 tors. eta vs tors. theta energy: -84.614 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: 5, replica: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -906.315679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.315679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.515679 (E_RNA) where: Base-Base interactions energy: -559.192 where: short stacking energy: -228.690 Base-Backbone interact. energy: -0.381 local terms energy: -254.942565 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -49.570 flat angles C4'-P-C4' energy: -54.512 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -69.661 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: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -834.065731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.065731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.265731 (E_RNA) where: Base-Base interactions energy: -506.841 where: short stacking energy: -225.920 Base-Backbone interact. energy: -0.399 local terms energy: -235.025885 where: bonds (distance) C4'-P energy: -49.589 bonds (distance) P-C4' energy: -49.770 flat angles C4'-P-C4' energy: -47.685 flat angles P-C4'-P energy: -35.840 tors. eta vs tors. theta energy: -52.141 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: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -786.212993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.212993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.212993 (E_RNA) where: Base-Base interactions energy: -458.296 where: short stacking energy: -217.314 Base-Backbone interact. energy: -2.123 local terms energy: -235.794533 where: bonds (distance) C4'-P energy: -44.418 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -53.395 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -57.563 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: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -727.005453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.005453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.205453 (E_RNA) where: Base-Base interactions energy: -418.176 where: short stacking energy: -194.499 Base-Backbone interact. energy: 0.760 local terms energy: -217.789548 where: bonds (distance) C4'-P energy: -48.873 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -50.542 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -49.711 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: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -625.830944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.830944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.030944 (E_RNA) where: Base-Base interactions energy: -349.905 where: short stacking energy: -154.646 Base-Backbone interact. energy: 3.725 local terms energy: -187.851070 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -52.793 flat angles C4'-P-C4' energy: -51.990 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -28.805 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: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -594.603581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.603581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.803581 (E_RNA) where: Base-Base interactions energy: -324.297 where: short stacking energy: -128.667 Base-Backbone interact. energy: 1.266 local terms energy: -179.773145 where: bonds (distance) C4'-P energy: -34.194 bonds (distance) P-C4' energy: -47.213 flat angles C4'-P-C4' energy: -45.820 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -23.556 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: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1057.496954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.496954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.896954 (E_RNA) where: Base-Base interactions energy: -669.601 where: short stacking energy: -295.668 Base-Backbone interact. energy: -0.162 local terms energy: -294.133818 where: bonds (distance) C4'-P energy: -53.507 bonds (distance) P-C4' energy: -54.132 flat angles C4'-P-C4' energy: -60.389 flat angles P-C4'-P energy: -39.047 tors. eta vs tors. theta energy: -87.058 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: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1044.125478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.125478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.525478 (E_RNA) where: Base-Base interactions energy: -660.097 where: short stacking energy: -297.253 Base-Backbone interact. energy: 0.932 local terms energy: -291.360782 where: bonds (distance) C4'-P energy: -44.103 bonds (distance) P-C4' energy: -54.575 flat angles C4'-P-C4' energy: -57.364 flat angles P-C4'-P energy: -40.281 tors. eta vs tors. theta energy: -95.038 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: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1013.715974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.715974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.115974 (E_RNA) where: Base-Base interactions energy: -627.106 where: short stacking energy: -271.579 Base-Backbone interact. energy: -1.421 local terms energy: -291.589143 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -59.574 flat angles C4'-P-C4' energy: -65.437 flat angles P-C4'-P energy: -42.449 tors. eta vs tors. theta energy: -81.424 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: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -978.911756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.911756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.111756 (E_RNA) where: Base-Base interactions energy: -597.002 where: short stacking energy: -273.356 Base-Backbone interact. energy: -0.087 local terms energy: -290.023306 where: bonds (distance) C4'-P energy: -54.271 bonds (distance) P-C4' energy: -58.905 flat angles C4'-P-C4' energy: -55.973 flat angles P-C4'-P energy: -38.532 tors. eta vs tors. theta energy: -82.341 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: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -956.464478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.464478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.664478 (E_RNA) where: Base-Base interactions energy: -613.867 where: short stacking energy: -230.709 Base-Backbone interact. energy: -0.152 local terms energy: -250.645587 where: bonds (distance) C4'-P energy: -45.583 bonds (distance) P-C4' energy: -49.708 flat angles C4'-P-C4' energy: -53.550 flat angles P-C4'-P energy: -37.722 tors. eta vs tors. theta energy: -64.082 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: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -822.233705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.233705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.633705 (E_RNA) where: Base-Base interactions energy: -477.578 where: short stacking energy: -215.383 Base-Backbone interact. energy: -1.077 local terms energy: -249.979042 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -57.021 flat angles C4'-P-C4' energy: -57.092 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -63.341 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: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -733.146390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.146390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.546390 (E_RNA) where: Base-Base interactions energy: -430.233 where: short stacking energy: -194.104 Base-Backbone interact. energy: 3.108 local terms energy: -212.421505 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -50.734 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -48.681 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: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -732.425283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.425283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.625283 (E_RNA) where: Base-Base interactions energy: -411.058 where: short stacking energy: -177.656 Base-Backbone interact. energy: 1.295 local terms energy: -230.862473 where: bonds (distance) C4'-P energy: -50.638 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -49.924 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -52.750 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: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -681.018776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.018776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.218776 (E_RNA) where: Base-Base interactions energy: -408.763 where: short stacking energy: -176.072 Base-Backbone interact. energy: 0.438 local terms energy: -180.893298 where: bonds (distance) C4'-P energy: -36.352 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -39.763 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: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -563.258519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.258519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.458519 (E_RNA) where: Base-Base interactions energy: -287.840 where: short stacking energy: -129.120 Base-Backbone interact. energy: 2.757 local terms energy: -186.375384 where: bonds (distance) C4'-P energy: -48.749 bonds (distance) P-C4' energy: -52.944 flat angles C4'-P-C4' energy: -45.309 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -18.810 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: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1049.803937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.803937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.203937 (E_RNA) where: Base-Base interactions energy: -662.326 where: short stacking energy: -296.634 Base-Backbone interact. energy: -0.006 local terms energy: -293.871200 where: bonds (distance) C4'-P energy: -55.362 bonds (distance) P-C4' energy: -48.106 flat angles C4'-P-C4' energy: -59.220 flat angles P-C4'-P energy: -41.422 tors. eta vs tors. theta energy: -89.761 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: 2, replica: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1041.340273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.340273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.740273 (E_RNA) where: Base-Base interactions energy: -647.002 where: short stacking energy: -273.561 Base-Backbone interact. energy: -1.347 local terms energy: -299.391264 where: bonds (distance) C4'-P energy: -58.186 bonds (distance) P-C4' energy: -59.027 flat angles C4'-P-C4' energy: -58.766 flat angles P-C4'-P energy: -37.835 tors. eta vs tors. theta energy: -85.578 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: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1003.764561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.764561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.964561 (E_RNA) where: Base-Base interactions energy: -625.949 where: short stacking energy: -282.156 Base-Backbone interact. energy: -0.304 local terms energy: -285.711926 where: bonds (distance) C4'-P energy: -50.826 bonds (distance) P-C4' energy: -44.588 flat angles C4'-P-C4' energy: -59.628 flat angles P-C4'-P energy: -48.105 tors. eta vs tors. theta energy: -82.566 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: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -973.269417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.269417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.669417 (E_RNA) where: Base-Base interactions energy: -615.518 where: short stacking energy: -270.549 Base-Backbone interact. energy: -0.169 local terms energy: -263.982544 where: bonds (distance) C4'-P energy: -34.495 bonds (distance) P-C4' energy: -53.497 flat angles C4'-P-C4' energy: -61.718 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -80.153 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: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -942.183734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.183734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.583734 (E_RNA) where: Base-Base interactions energy: -592.183 where: short stacking energy: -244.260 Base-Backbone interact. energy: -1.639 local terms energy: -254.762182 where: bonds (distance) C4'-P energy: -46.230 bonds (distance) P-C4' energy: -44.436 flat angles C4'-P-C4' energy: -59.560 flat angles P-C4'-P energy: -35.514 tors. eta vs tors. theta energy: -69.022 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: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -766.471314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.471314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.071314 (E_RNA) where: Base-Base interactions energy: -449.899 where: short stacking energy: -196.899 Base-Backbone interact. energy: -0.709 local terms energy: -229.463387 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -53.008 flat angles C4'-P-C4' energy: -49.546 flat angles P-C4'-P energy: -32.845 tors. eta vs tors. theta energy: -49.734 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: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -802.873866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.873866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.873866 (E_RNA) where: Base-Base interactions energy: -481.617 where: short stacking energy: -197.241 Base-Backbone interact. energy: -0.827 local terms energy: -230.430192 where: bonds (distance) C4'-P energy: -47.691 bonds (distance) P-C4' energy: -46.939 flat angles C4'-P-C4' energy: -46.799 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -53.979 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: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -762.626886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.626886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.026886 (E_RNA) where: Base-Base interactions energy: -437.574 where: short stacking energy: -193.599 Base-Backbone interact. energy: -1.075 local terms energy: -230.377966 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -51.993 flat angles C4'-P-C4' energy: -46.863 flat angles P-C4'-P energy: -34.092 tors. eta vs tors. theta energy: -58.244 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: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -677.459474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.459474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.859474 (E_RNA) where: Base-Base interactions energy: -387.911 where: short stacking energy: -157.813 Base-Backbone interact. energy: 2.561 local terms energy: -207.510061 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -48.572 flat angles C4'-P-C4' energy: -44.595 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -44.712 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: 10, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -567.253658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.253658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.653658 (E_RNA) where: Base-Base interactions energy: -298.563 where: short stacking energy: -127.136 Base-Backbone interact. energy: 5.042 local terms energy: -180.132834 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -44.823 flat angles C4'-P-C4' energy: -47.008 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -18.157 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: 414 Temperature: 0.900000 Total energy: -1039.582819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.582819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.982819 (E_RNA) where: Base-Base interactions energy: -654.042 where: short stacking energy: -283.843 Base-Backbone interact. energy: -0.537 local terms energy: -291.403890 where: bonds (distance) C4'-P energy: -56.896 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -61.493 flat angles P-C4'-P energy: -38.722 tors. eta vs tors. theta energy: -90.769 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: 2, replica: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1057.493291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.493291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.693291 (E_RNA) where: Base-Base interactions energy: -658.178 where: short stacking energy: -304.620 Base-Backbone interact. energy: -0.461 local terms energy: -307.054957 where: bonds (distance) C4'-P energy: -55.637 bonds (distance) P-C4' energy: -58.634 flat angles C4'-P-C4' energy: -59.591 flat angles P-C4'-P energy: -43.585 tors. eta vs tors. theta energy: -89.608 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: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1019.342888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.342888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.742888 (E_RNA) where: Base-Base interactions energy: -647.471 where: short stacking energy: -281.197 Base-Backbone interact. energy: -0.598 local terms energy: -277.674019 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -52.968 flat angles C4'-P-C4' energy: -58.638 flat angles P-C4'-P energy: -39.507 tors. eta vs tors. theta energy: -81.320 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: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -972.375794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.375794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.575794 (E_RNA) where: Base-Base interactions energy: -601.874 where: short stacking energy: -263.661 Base-Backbone interact. energy: 0.182 local terms energy: -278.883383 where: bonds (distance) C4'-P energy: -56.873 bonds (distance) P-C4' energy: -51.872 flat angles C4'-P-C4' energy: -46.282 flat angles P-C4'-P energy: -37.120 tors. eta vs tors. theta energy: -86.737 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: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -938.741665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.741665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.941665 (E_RNA) where: Base-Base interactions energy: -585.854 where: short stacking energy: -243.324 Base-Backbone interact. energy: -1.226 local terms energy: -259.861352 where: bonds (distance) C4'-P energy: -51.063 bonds (distance) P-C4' energy: -47.479 flat angles C4'-P-C4' energy: -56.975 flat angles P-C4'-P energy: -37.459 tors. eta vs tors. theta energy: -66.886 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: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -814.167674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.167674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.567674 (E_RNA) where: Base-Base interactions energy: -479.425 where: short stacking energy: -226.125 Base-Backbone interact. energy: -0.367 local terms energy: -240.775985 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -51.589 flat angles C4'-P-C4' energy: -52.954 flat angles P-C4'-P energy: -41.580 tors. eta vs tors. theta energy: -57.599 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: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -822.724667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.724667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.924667 (E_RNA) where: Base-Base interactions energy: -490.783 where: short stacking energy: -204.865 Base-Backbone interact. energy: 0.046 local terms energy: -240.187813 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -57.565 flat angles C4'-P-C4' energy: -59.209 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -51.372 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: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -747.351933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.351933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.551933 (E_RNA) where: Base-Base interactions energy: -437.480 where: short stacking energy: -186.297 Base-Backbone interact. energy: -1.350 local terms energy: -216.722327 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -46.531 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -36.515 tors. eta vs tors. theta energy: -45.542 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: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -686.008671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.008671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.008671 (E_RNA) where: Base-Base interactions energy: -393.799 where: short stacking energy: -180.143 Base-Backbone interact. energy: -0.350 local terms energy: -210.860171 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -52.837 flat angles P-C4'-P energy: -38.536 tors. eta vs tors. theta energy: -47.048 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: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -584.321758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.321758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.721758 (E_RNA) where: Base-Base interactions energy: -301.034 where: short stacking energy: -121.607 Base-Backbone interact. energy: -1.221 local terms energy: -188.467348 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -53.735 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -16.446 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: 415 Temperature: 0.900000 Total energy: -1041.654430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.654430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.054430 (E_RNA) where: Base-Base interactions energy: -641.095 where: short stacking energy: -285.304 Base-Backbone interact. energy: 1.517 local terms energy: -308.476841 where: bonds (distance) C4'-P energy: -56.347 bonds (distance) P-C4' energy: -59.857 flat angles C4'-P-C4' energy: -64.999 flat angles P-C4'-P energy: -40.226 tors. eta vs tors. theta energy: -87.048 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: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1054.728593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.728593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.928593 (E_RNA) where: Base-Base interactions energy: -661.028 where: short stacking energy: -291.546 Base-Backbone interact. energy: 0.360 local terms energy: -302.260923 where: bonds (distance) C4'-P energy: -58.102 bonds (distance) P-C4' energy: -55.161 flat angles C4'-P-C4' energy: -64.160 flat angles P-C4'-P energy: -38.702 tors. eta vs tors. theta energy: -86.135 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: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1011.711506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.711506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.111506 (E_RNA) where: Base-Base interactions energy: -640.627 where: short stacking energy: -282.505 Base-Backbone interact. energy: 1.379 local terms energy: -278.863609 where: bonds (distance) C4'-P energy: -52.794 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -60.639 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -89.298 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: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -952.792077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.792077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.992077 (E_RNA) where: Base-Base interactions energy: -598.917 where: short stacking energy: -256.714 Base-Backbone interact. energy: -0.161 local terms energy: -261.914068 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -52.818 flat angles C4'-P-C4' energy: -54.011 flat angles P-C4'-P energy: -39.588 tors. eta vs tors. theta energy: -69.789 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: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -964.363535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.363535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.763535 (E_RNA) where: Base-Base interactions energy: -614.908 where: short stacking energy: -270.435 Base-Backbone interact. energy: -0.475 local terms energy: -255.381020 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -48.451 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -80.992 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: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -825.189344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.189344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.389344 (E_RNA) where: Base-Base interactions energy: -485.656 where: short stacking energy: -192.551 Base-Backbone interact. energy: -0.584 local terms energy: -247.149004 where: bonds (distance) C4'-P energy: -59.012 bonds (distance) P-C4' energy: -54.350 flat angles C4'-P-C4' energy: -45.097 flat angles P-C4'-P energy: -37.319 tors. eta vs tors. theta energy: -51.372 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: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -772.228713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.228713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.628713 (E_RNA) where: Base-Base interactions energy: -458.430 where: short stacking energy: -205.829 Base-Backbone interact. energy: 1.474 local terms energy: -221.672151 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -49.426 flat angles C4'-P-C4' energy: -42.907 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -61.973 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: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -732.466797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.466797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.866797 (E_RNA) where: Base-Base interactions energy: -417.304 where: short stacking energy: -191.569 Base-Backbone interact. energy: -0.637 local terms energy: -220.925621 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -51.555 flat angles C4'-P-C4' energy: -49.682 flat angles P-C4'-P energy: -30.213 tors. eta vs tors. theta energy: -50.684 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: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -664.550915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.550915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.350915 (E_RNA) where: Base-Base interactions energy: -389.152 where: short stacking energy: -160.348 Base-Backbone interact. energy: -0.667 local terms energy: -195.531485 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -53.544 flat angles C4'-P-C4' energy: -42.096 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -33.504 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: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -574.463751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.463751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.263751 (E_RNA) where: Base-Base interactions energy: -292.387 where: short stacking energy: -106.094 Base-Backbone interact. energy: 0.123 local terms energy: -194.000236 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -55.766 flat angles C4'-P-C4' energy: -54.178 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -12.902 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: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1055.246221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.246221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.646221 (E_RNA) where: Base-Base interactions energy: -650.193 where: short stacking energy: -288.948 Base-Backbone interact. energy: -1.285 local terms energy: -310.168433 where: bonds (distance) C4'-P energy: -51.748 bonds (distance) P-C4' energy: -57.668 flat angles C4'-P-C4' energy: -61.904 flat angles P-C4'-P energy: -48.288 tors. eta vs tors. theta energy: -90.559 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: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1032.700053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.700053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.900053 (E_RNA) where: Base-Base interactions energy: -658.516 where: short stacking energy: -283.057 Base-Backbone interact. energy: -0.794 local terms energy: -281.589844 where: bonds (distance) C4'-P energy: -47.831 bonds (distance) P-C4' energy: -51.802 flat angles C4'-P-C4' energy: -57.342 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -86.222 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: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1032.342153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.342153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.542153 (E_RNA) where: Base-Base interactions energy: -637.231 where: short stacking energy: -285.182 Base-Backbone interact. energy: -0.721 local terms energy: -302.590285 where: bonds (distance) C4'-P energy: -51.998 bonds (distance) P-C4' energy: -57.830 flat angles C4'-P-C4' energy: -60.561 flat angles P-C4'-P energy: -42.532 tors. eta vs tors. theta energy: -89.668 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: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -977.263874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.263874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.463874 (E_RNA) where: Base-Base interactions energy: -630.874 where: short stacking energy: -256.802 Base-Backbone interact. energy: -0.716 local terms energy: -253.874250 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -42.574 flat angles C4'-P-C4' energy: -54.328 flat angles P-C4'-P energy: -37.631 tors. eta vs tors. theta energy: -70.986 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: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -953.449511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.449511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.849511 (E_RNA) where: Base-Base interactions energy: -586.375 where: short stacking energy: -261.102 Base-Backbone interact. energy: 0.162 local terms energy: -273.636424 where: bonds (distance) C4'-P energy: -48.226 bonds (distance) P-C4' energy: -43.962 flat angles C4'-P-C4' energy: -62.318 flat angles P-C4'-P energy: -40.597 tors. eta vs tors. theta energy: -78.535 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: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -836.263374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.263374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.463374 (E_RNA) where: Base-Base interactions energy: -505.437 where: short stacking energy: -220.226 Base-Backbone interact. energy: -0.995 local terms energy: -238.031378 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -47.848 flat angles C4'-P-C4' energy: -58.549 flat angles P-C4'-P energy: -34.240 tors. eta vs tors. theta energy: -60.325 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: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -727.044488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.044488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.244488 (E_RNA) where: Base-Base interactions energy: -430.568 where: short stacking energy: -205.352 Base-Backbone interact. energy: -1.029 local terms energy: -203.647694 where: bonds (distance) C4'-P energy: -45.478 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -45.071 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -52.518 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: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -738.761753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.761753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.161753 (E_RNA) where: Base-Base interactions energy: -410.074 where: short stacking energy: -185.942 Base-Backbone interact. energy: -3.140 local terms energy: -231.947761 where: bonds (distance) C4'-P energy: -60.537 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -40.321 flat angles P-C4'-P energy: -35.727 tors. eta vs tors. theta energy: -50.652 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: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -660.619767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.619767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.219767 (E_RNA) where: Base-Base interactions energy: -410.686 where: short stacking energy: -164.568 Base-Backbone interact. energy: -1.319 local terms energy: -162.215027 where: bonds (distance) C4'-P energy: -36.674 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -31.176 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: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -607.638497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.638497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.838497 (E_RNA) where: Base-Base interactions energy: -328.032 where: short stacking energy: -143.344 Base-Backbone interact. energy: 2.490 local terms energy: -190.296574 where: bonds (distance) C4'-P energy: -44.111 bonds (distance) P-C4' energy: -45.517 flat angles C4'-P-C4' energy: -44.978 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -27.067 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: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1061.594464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.594464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.994464 (E_RNA) where: Base-Base interactions energy: -675.635 where: short stacking energy: -283.670 Base-Backbone interact. energy: -0.435 local terms energy: -291.924429 where: bonds (distance) C4'-P energy: -54.018 bonds (distance) P-C4' energy: -54.505 flat angles C4'-P-C4' energy: -63.112 flat angles P-C4'-P energy: -38.350 tors. eta vs tors. theta energy: -81.940 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: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1045.963532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.963532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.163532 (E_RNA) where: Base-Base interactions energy: -662.028 where: short stacking energy: -290.982 Base-Backbone interact. energy: -0.991 local terms energy: -291.143953 where: bonds (distance) C4'-P energy: -51.157 bonds (distance) P-C4' energy: -60.182 flat angles C4'-P-C4' energy: -53.341 flat angles P-C4'-P energy: -39.865 tors. eta vs tors. theta energy: -86.599 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: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1028.172627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.172627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.572627 (E_RNA) where: Base-Base interactions energy: -635.368 where: short stacking energy: -275.402 Base-Backbone interact. energy: -0.981 local terms energy: -298.223837 where: bonds (distance) C4'-P energy: -60.916 bonds (distance) P-C4' energy: -56.911 flat angles C4'-P-C4' energy: -60.888 flat angles P-C4'-P energy: -36.592 tors. eta vs tors. theta energy: -82.917 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: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -964.987992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.987992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.387992 (E_RNA) where: Base-Base interactions energy: -585.762 where: short stacking energy: -253.932 Base-Backbone interact. energy: -1.798 local terms energy: -283.827895 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -53.911 flat angles C4'-P-C4' energy: -58.032 flat angles P-C4'-P energy: -40.701 tors. eta vs tors. theta energy: -85.631 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: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -996.194310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.194310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.394310 (E_RNA) where: Base-Base interactions energy: -627.903 where: short stacking energy: -265.984 Base-Backbone interact. energy: -0.703 local terms energy: -275.788484 where: bonds (distance) C4'-P energy: -51.430 bonds (distance) P-C4' energy: -50.362 flat angles C4'-P-C4' energy: -57.686 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -82.336 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: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -813.144292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.144292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.544292 (E_RNA) where: Base-Base interactions energy: -481.146 where: short stacking energy: -214.562 Base-Backbone interact. energy: -1.111 local terms energy: -237.287261 where: bonds (distance) C4'-P energy: -49.924 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -55.216 flat angles P-C4'-P energy: -38.922 tors. eta vs tors. theta energy: -51.213 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: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -749.831474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.831474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.831474 (E_RNA) where: Base-Base interactions energy: -439.145 where: short stacking energy: -196.997 Base-Backbone interact. energy: -1.546 local terms energy: -219.140996 where: bonds (distance) C4'-P energy: -34.166 bonds (distance) P-C4' energy: -52.180 flat angles C4'-P-C4' energy: -53.114 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -47.166 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: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -712.910999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.910999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.910999 (E_RNA) where: Base-Base interactions energy: -400.791 where: short stacking energy: -173.919 Base-Backbone interact. energy: -0.824 local terms energy: -221.295863 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -47.828 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -50.889 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: 417 Temperature: 1.300000 Total energy: -663.001006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.001006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.601006 (E_RNA) where: Base-Base interactions energy: -389.227 where: short stacking energy: -184.054 Base-Backbone interact. energy: -1.089 local terms energy: -186.285082 where: bonds (distance) C4'-P energy: -34.433 bonds (distance) P-C4' energy: -46.393 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -34.357 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: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -561.538852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.538852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.538852 (E_RNA) where: Base-Base interactions energy: -296.191 where: short stacking energy: -117.266 Base-Backbone interact. energy: 3.036 local terms energy: -178.383520 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -53.832 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -11.503 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: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1060.096027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.096027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.296027 (E_RNA) where: Base-Base interactions energy: -666.603 where: short stacking energy: -287.832 Base-Backbone interact. energy: -0.145 local terms energy: -301.548899 where: bonds (distance) C4'-P energy: -48.067 bonds (distance) P-C4' energy: -62.201 flat angles C4'-P-C4' energy: -63.310 flat angles P-C4'-P energy: -42.870 tors. eta vs tors. theta energy: -85.101 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: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1038.712878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.712878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.112878 (E_RNA) where: Base-Base interactions energy: -650.037 where: short stacking energy: -280.610 Base-Backbone interact. energy: -1.695 local terms energy: -293.381058 where: bonds (distance) C4'-P energy: -49.190 bonds (distance) P-C4' energy: -57.499 flat angles C4'-P-C4' energy: -60.600 flat angles P-C4'-P energy: -40.822 tors. eta vs tors. theta energy: -85.270 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: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1007.092895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.092895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.492895 (E_RNA) where: Base-Base interactions energy: -627.242 where: short stacking energy: -272.089 Base-Backbone interact. energy: -0.858 local terms energy: -285.392745 where: bonds (distance) C4'-P energy: -52.538 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -60.367 flat angles P-C4'-P energy: -41.453 tors. eta vs tors. theta energy: -86.040 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: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -964.505932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.505932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.905932 (E_RNA) where: Base-Base interactions energy: -600.548 where: short stacking energy: -260.935 Base-Backbone interact. energy: -0.470 local terms energy: -269.887232 where: bonds (distance) C4'-P energy: -47.889 bonds (distance) P-C4' energy: -53.253 flat angles C4'-P-C4' energy: -52.759 flat angles P-C4'-P energy: -39.972 tors. eta vs tors. theta energy: -76.015 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: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -982.735038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.735038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.535038 (E_RNA) where: Base-Base interactions energy: -608.430 where: short stacking energy: -268.751 Base-Backbone interact. energy: -0.634 local terms energy: -285.471440 where: bonds (distance) C4'-P energy: -60.264 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -60.731 flat angles P-C4'-P energy: -37.243 tors. eta vs tors. theta energy: -81.813 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: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -841.684913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.684913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.284913 (E_RNA) where: Base-Base interactions energy: -500.050 where: short stacking energy: -204.959 Base-Backbone interact. energy: -0.533 local terms energy: -254.701802 where: bonds (distance) C4'-P energy: -49.246 bonds (distance) P-C4' energy: -58.682 flat angles C4'-P-C4' energy: -58.441 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -57.179 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: 418 Temperature: 1.200000 Total energy: -730.712465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.712465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.112465 (E_RNA) where: Base-Base interactions energy: -421.982 where: short stacking energy: -188.700 Base-Backbone interact. energy: -1.988 local terms energy: -213.142705 where: bonds (distance) C4'-P energy: -53.259 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -48.693 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -46.501 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: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -755.665283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.665283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.865283 (E_RNA) where: Base-Base interactions energy: -441.220 where: short stacking energy: -199.237 Base-Backbone interact. energy: -0.600 local terms energy: -222.045638 where: bonds (distance) C4'-P energy: -47.673 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -56.921 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -45.054 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: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -647.671071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.671071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.671071 (E_RNA) where: Base-Base interactions energy: -363.396 where: short stacking energy: -147.838 Base-Backbone interact. energy: -0.060 local terms energy: -194.214615 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -50.099 flat angles C4'-P-C4' energy: -52.832 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -25.265 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: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -544.256359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.256359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.656359 (E_RNA) where: Base-Base interactions energy: -288.907 where: short stacking energy: -121.279 Base-Backbone interact. energy: -0.005 local terms energy: -161.744354 where: bonds (distance) C4'-P energy: -49.429 bonds (distance) P-C4' energy: -39.858 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -16.646 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: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1057.886458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.886458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.086458 (E_RNA) where: Base-Base interactions energy: -672.277 where: short stacking energy: -273.160 Base-Backbone interact. energy: 1.807 local terms energy: -295.616386 where: bonds (distance) C4'-P energy: -53.639 bonds (distance) P-C4' energy: -52.162 flat angles C4'-P-C4' energy: -60.894 flat angles P-C4'-P energy: -47.582 tors. eta vs tors. theta energy: -81.340 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: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1016.520816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.520816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.920816 (E_RNA) where: Base-Base interactions energy: -635.908 where: short stacking energy: -273.687 Base-Backbone interact. energy: -0.595 local terms energy: -286.418657 where: bonds (distance) C4'-P energy: -46.958 bonds (distance) P-C4' energy: -49.044 flat angles C4'-P-C4' energy: -56.675 flat angles P-C4'-P energy: -44.798 tors. eta vs tors. theta energy: -88.943 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: 3, replica: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1014.926412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.926412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.126412 (E_RNA) where: Base-Base interactions energy: -633.998 where: short stacking energy: -272.644 Base-Backbone interact. energy: -1.054 local terms energy: -288.074489 where: bonds (distance) C4'-P energy: -50.608 bonds (distance) P-C4' energy: -54.884 flat angles C4'-P-C4' energy: -59.503 flat angles P-C4'-P energy: -36.312 tors. eta vs tors. theta energy: -86.768 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: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -985.311982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.311982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.711982 (E_RNA) where: Base-Base interactions energy: -628.549 where: short stacking energy: -275.958 Base-Backbone interact. energy: -0.593 local terms energy: -262.570543 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -42.466 flat angles C4'-P-C4' energy: -57.536 flat angles P-C4'-P energy: -40.032 tors. eta vs tors. theta energy: -84.458 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: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -981.194138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.194138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.994138 (E_RNA) where: Base-Base interactions energy: -630.047 where: short stacking energy: -256.009 Base-Backbone interact. energy: -0.413 local terms energy: -262.534113 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -62.159 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -78.485 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: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -827.512027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.512027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.512027 (E_RNA) where: Base-Base interactions energy: -492.179 where: short stacking energy: -195.336 Base-Backbone interact. energy: -0.277 local terms energy: -245.055749 where: bonds (distance) C4'-P energy: -59.152 bonds (distance) P-C4' energy: -50.060 flat angles C4'-P-C4' energy: -54.318 flat angles P-C4'-P energy: -34.088 tors. eta vs tors. theta energy: -47.437 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: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -721.724544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.724544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.124544 (E_RNA) where: Base-Base interactions energy: -412.838 where: short stacking energy: -177.581 Base-Backbone interact. energy: -0.569 local terms energy: -214.717396 where: bonds (distance) C4'-P energy: -45.043 bonds (distance) P-C4' energy: -54.417 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -32.186 tors. eta vs tors. theta energy: -45.203 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: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -768.459822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.459822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.659822 (E_RNA) where: Base-Base interactions energy: -442.658 where: short stacking energy: -191.316 Base-Backbone interact. energy: -1.915 local terms energy: -232.086877 where: bonds (distance) C4'-P energy: -52.070 bonds (distance) P-C4' energy: -43.255 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -37.111 tors. eta vs tors. theta energy: -52.575 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: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -661.303352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.303352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.703352 (E_RNA) where: Base-Base interactions energy: -396.705 where: short stacking energy: -171.034 Base-Backbone interact. energy: 8.678 local terms energy: -188.675708 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -39.887 flat angles C4'-P-C4' energy: -52.008 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -33.731 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: 10, replica: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -549.229612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.229612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.229612 (E_RNA) where: Base-Base interactions energy: -274.745 where: short stacking energy: -125.467 Base-Backbone interact. energy: -0.996 local terms energy: -183.489051 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -48.853 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -20.937 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: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1069.846145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.846145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.246145 (E_RNA) where: Base-Base interactions energy: -676.182 where: short stacking energy: -291.122 Base-Backbone interact. energy: -0.894 local terms energy: -299.169869 where: bonds (distance) C4'-P energy: -52.700 bonds (distance) P-C4' energy: -59.496 flat angles C4'-P-C4' energy: -62.600 flat angles P-C4'-P energy: -40.388 tors. eta vs tors. theta energy: -83.986 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: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1004.885616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.885616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.285616 (E_RNA) where: Base-Base interactions energy: -623.945 where: short stacking energy: -265.315 Base-Backbone interact. energy: -0.493 local terms energy: -286.847942 where: bonds (distance) C4'-P energy: -50.977 bonds (distance) P-C4' energy: -54.096 flat angles C4'-P-C4' energy: -65.101 flat angles P-C4'-P energy: -35.003 tors. eta vs tors. theta energy: -81.671 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: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1015.305063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.305063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.705063 (E_RNA) where: Base-Base interactions energy: -621.420 where: short stacking energy: -271.237 Base-Backbone interact. energy: -1.140 local terms energy: -299.145717 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -61.789 flat angles C4'-P-C4' energy: -62.055 flat angles P-C4'-P energy: -46.004 tors. eta vs tors. theta energy: -83.906 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: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -992.693058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.693058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.093058 (E_RNA) where: Base-Base interactions energy: -636.073 where: short stacking energy: -264.185 Base-Backbone interact. energy: -1.331 local terms energy: -261.689227 where: bonds (distance) C4'-P energy: -49.844 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -48.840 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -81.253 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: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -941.814038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.814038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.014038 (E_RNA) where: Base-Base interactions energy: -576.613 where: short stacking energy: -239.636 Base-Backbone interact. energy: -1.130 local terms energy: -272.270922 where: bonds (distance) C4'-P energy: -48.263 bonds (distance) P-C4' energy: -55.968 flat angles C4'-P-C4' energy: -59.834 flat angles P-C4'-P energy: -35.915 tors. eta vs tors. theta energy: -72.291 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: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -837.370493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.370493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.770493 (E_RNA) where: Base-Base interactions energy: -506.329 where: short stacking energy: -214.227 Base-Backbone interact. energy: -0.319 local terms energy: -237.122487 where: bonds (distance) C4'-P energy: -42.732 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -52.475 flat angles P-C4'-P energy: -38.854 tors. eta vs tors. theta energy: -55.777 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: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -762.212256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.212256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.612256 (E_RNA) where: Base-Base interactions energy: -425.536 where: short stacking energy: -193.763 Base-Backbone interact. energy: 0.495 local terms energy: -243.571003 where: bonds (distance) C4'-P energy: -54.053 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -48.182 flat angles P-C4'-P energy: -35.701 tors. eta vs tors. theta energy: -57.218 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: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -768.652208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.652208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.852208 (E_RNA) where: Base-Base interactions energy: -438.327 where: short stacking energy: -197.841 Base-Backbone interact. energy: -0.468 local terms energy: -238.057177 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -56.053 flat angles C4'-P-C4' energy: -46.106 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -59.245 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: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -666.292085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.292085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.492085 (E_RNA) where: Base-Base interactions energy: -386.345 where: short stacking energy: -168.363 Base-Backbone interact. energy: -1.607 local terms energy: -195.539928 where: bonds (distance) C4'-P energy: -47.293 bonds (distance) P-C4' energy: -39.919 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -34.033 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: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -581.307077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.307077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.307077 (E_RNA) where: Base-Base interactions energy: -316.668 where: short stacking energy: -119.591 Base-Backbone interact. energy: -0.908 local terms energy: -173.730979 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -40.229 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -13.626 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: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1058.679379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.679379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.079379 (E_RNA) where: Base-Base interactions energy: -661.792 where: short stacking energy: -292.009 Base-Backbone interact. energy: 0.092 local terms energy: -303.378884 where: bonds (distance) C4'-P energy: -53.628 bonds (distance) P-C4' energy: -60.267 flat angles C4'-P-C4' energy: -64.111 flat angles P-C4'-P energy: -36.996 tors. eta vs tors. theta energy: -88.377 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: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1015.843927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.843927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.043927 (E_RNA) where: Base-Base interactions energy: -632.853 where: short stacking energy: -277.139 Base-Backbone interact. energy: -0.827 local terms energy: -290.363624 where: bonds (distance) C4'-P energy: -48.036 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -63.411 flat angles P-C4'-P energy: -43.860 tors. eta vs tors. theta energy: -89.611 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: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1020.345985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.345985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.745985 (E_RNA) where: Base-Base interactions energy: -633.267 where: short stacking energy: -297.304 Base-Backbone interact. energy: -0.956 local terms energy: -292.522632 where: bonds (distance) C4'-P energy: -45.663 bonds (distance) P-C4' energy: -58.539 flat angles C4'-P-C4' energy: -56.855 flat angles P-C4'-P energy: -39.310 tors. eta vs tors. theta energy: -92.155 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: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -988.017351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.017351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.217351 (E_RNA) where: Base-Base interactions energy: -619.205 where: short stacking energy: -264.097 Base-Backbone interact. energy: 0.386 local terms energy: -277.398385 where: bonds (distance) C4'-P energy: -49.414 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -57.097 flat angles P-C4'-P energy: -43.609 tors. eta vs tors. theta energy: -80.594 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: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -940.654099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.654099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.054099 (E_RNA) where: Base-Base interactions energy: -583.726 where: short stacking energy: -250.001 Base-Backbone interact. energy: -0.457 local terms energy: -262.870657 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -57.078 flat angles C4'-P-C4' energy: -50.247 flat angles P-C4'-P energy: -40.155 tors. eta vs tors. theta energy: -70.070 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: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -804.366069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.366069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.766069 (E_RNA) where: Base-Base interactions energy: -475.040 where: short stacking energy: -212.184 Base-Backbone interact. energy: -0.195 local terms energy: -235.531426 where: bonds (distance) C4'-P energy: -33.849 bonds (distance) P-C4' energy: -59.594 flat angles C4'-P-C4' energy: -57.309 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -58.020 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: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -791.172725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.172725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.372725 (E_RNA) where: Base-Base interactions energy: -441.487 where: short stacking energy: -214.817 Base-Backbone interact. energy: 0.809 local terms energy: -258.694792 where: bonds (distance) C4'-P energy: -43.614 bonds (distance) P-C4' energy: -48.322 flat angles C4'-P-C4' energy: -58.014 flat angles P-C4'-P energy: -38.484 tors. eta vs tors. theta energy: -70.260 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: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -776.968212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.968212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.968212 (E_RNA) where: Base-Base interactions energy: -472.321 where: short stacking energy: -207.468 Base-Backbone interact. energy: -1.084 local terms energy: -213.563370 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -50.942 flat angles C4'-P-C4' energy: -41.348 flat angles P-C4'-P energy: -38.382 tors. eta vs tors. theta energy: -48.319 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: 421 Temperature: 1.300000 Total energy: -611.132512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.132512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.332512 (E_RNA) where: Base-Base interactions energy: -333.302 where: short stacking energy: -157.513 Base-Backbone interact. energy: -1.999 local terms energy: -193.031690 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -31.983 tors. eta vs tors. theta energy: -36.118 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: 10, replica: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -567.615616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.615616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.815616 (E_RNA) where: Base-Base interactions energy: -277.509 where: short stacking energy: -112.419 Base-Backbone interact. energy: -1.177 local terms energy: -197.129999 where: bonds (distance) C4'-P energy: -46.559 bonds (distance) P-C4' energy: -60.214 flat angles C4'-P-C4' energy: -50.035 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -17.058 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: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1065.319001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.319001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.519001 (E_RNA) where: Base-Base interactions energy: -673.813 where: short stacking energy: -290.580 Base-Backbone interact. energy: -0.551 local terms energy: -299.155342 where: bonds (distance) C4'-P energy: -48.502 bonds (distance) P-C4' energy: -54.686 flat angles C4'-P-C4' energy: -68.245 flat angles P-C4'-P energy: -40.396 tors. eta vs tors. theta energy: -87.326 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: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1036.102213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.102213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.502213 (E_RNA) where: Base-Base interactions energy: -641.232 where: short stacking energy: -273.709 Base-Backbone interact. energy: 0.671 local terms energy: -301.941587 where: bonds (distance) C4'-P energy: -52.331 bonds (distance) P-C4' energy: -53.337 flat angles C4'-P-C4' energy: -64.317 flat angles P-C4'-P energy: -48.507 tors. eta vs tors. theta energy: -83.448 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: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1009.550777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.550777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.950777 (E_RNA) where: Base-Base interactions energy: -624.814 where: short stacking energy: -280.493 Base-Backbone interact. energy: 0.053 local terms energy: -291.189639 where: bonds (distance) C4'-P energy: -47.580 bonds (distance) P-C4' energy: -56.496 flat angles C4'-P-C4' energy: -65.604 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -89.338 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: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -995.367557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.367557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.567557 (E_RNA) where: Base-Base interactions energy: -607.354 where: short stacking energy: -262.666 Base-Backbone interact. energy: 0.073 local terms energy: -296.286351 where: bonds (distance) C4'-P energy: -53.616 bonds (distance) P-C4' energy: -56.377 flat angles C4'-P-C4' energy: -58.156 flat angles P-C4'-P energy: -40.775 tors. eta vs tors. theta energy: -87.362 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: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -936.738685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.738685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.138685 (E_RNA) where: Base-Base interactions energy: -585.936 where: short stacking energy: -238.301 Base-Backbone interact. energy: -0.198 local terms energy: -257.004685 where: bonds (distance) C4'-P energy: -47.175 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -59.377 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -72.186 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: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -823.588895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.588895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.588895 (E_RNA) where: Base-Base interactions energy: -493.168 where: short stacking energy: -203.862 Base-Backbone interact. energy: -1.464 local terms energy: -238.956565 where: bonds (distance) C4'-P energy: -43.582 bonds (distance) P-C4' energy: -55.584 flat angles C4'-P-C4' energy: -43.840 flat angles P-C4'-P energy: -38.811 tors. eta vs tors. theta energy: -57.140 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: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -777.651117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.651117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.851117 (E_RNA) where: Base-Base interactions energy: -457.895 where: short stacking energy: -208.289 Base-Backbone interact. energy: -1.445 local terms energy: -226.511786 where: bonds (distance) C4'-P energy: -37.267 bonds (distance) P-C4' energy: -49.954 flat angles C4'-P-C4' energy: -57.093 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -54.269 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: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -699.260950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.260950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.260950 (E_RNA) where: Base-Base interactions energy: -391.254 where: short stacking energy: -165.925 Base-Backbone interact. energy: 6.325 local terms energy: -224.332326 where: bonds (distance) C4'-P energy: -46.113 bonds (distance) P-C4' energy: -50.962 flat angles C4'-P-C4' energy: -48.700 flat angles P-C4'-P energy: -39.273 tors. eta vs tors. theta energy: -39.286 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: 422 Temperature: 1.300000 Total energy: -673.668287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.668287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.068287 (E_RNA) where: Base-Base interactions energy: -384.214 where: short stacking energy: -157.833 Base-Backbone interact. energy: 2.527 local terms energy: -198.381986 where: bonds (distance) C4'-P energy: -46.881 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -47.423 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -34.405 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: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -556.228888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.228888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.028888 (E_RNA) where: Base-Base interactions energy: -293.648 where: short stacking energy: -127.912 Base-Backbone interact. energy: -0.534 local terms energy: -173.846945 where: bonds (distance) C4'-P energy: -45.187 bonds (distance) P-C4' energy: -41.168 flat angles C4'-P-C4' energy: -39.967 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -18.559 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: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1064.829218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.829218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.229218 (E_RNA) where: Base-Base interactions energy: -669.332 where: short stacking energy: -292.821 Base-Backbone interact. energy: -1.058 local terms energy: -300.839213 where: bonds (distance) C4'-P energy: -53.075 bonds (distance) P-C4' energy: -52.916 flat angles C4'-P-C4' energy: -61.544 flat angles P-C4'-P energy: -43.003 tors. eta vs tors. theta energy: -90.300 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: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1026.479766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.479766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.679766 (E_RNA) where: Base-Base interactions energy: -636.126 where: short stacking energy: -280.224 Base-Backbone interact. energy: -0.495 local terms energy: -298.059236 where: bonds (distance) C4'-P energy: -60.029 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -59.340 flat angles P-C4'-P energy: -43.283 tors. eta vs tors. theta energy: -86.707 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: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1024.499794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.499794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.699794 (E_RNA) where: Base-Base interactions energy: -628.745 where: short stacking energy: -277.861 Base-Backbone interact. energy: -1.303 local terms energy: -302.652055 where: bonds (distance) C4'-P energy: -51.406 bonds (distance) P-C4' energy: -54.351 flat angles C4'-P-C4' energy: -62.230 flat angles P-C4'-P energy: -47.156 tors. eta vs tors. theta energy: -87.509 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: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -959.945195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.945195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.145195 (E_RNA) where: Base-Base interactions energy: -589.846 where: short stacking energy: -253.243 Base-Backbone interact. energy: 0.693 local terms energy: -278.992714 where: bonds (distance) C4'-P energy: -50.713 bonds (distance) P-C4' energy: -51.401 flat angles C4'-P-C4' energy: -56.180 flat angles P-C4'-P energy: -46.650 tors. eta vs tors. theta energy: -74.049 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: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -962.219711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.219711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.419711 (E_RNA) where: Base-Base interactions energy: -589.318 where: short stacking energy: -262.192 Base-Backbone interact. energy: -0.524 local terms energy: -280.577891 where: bonds (distance) C4'-P energy: -54.114 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -62.230 flat angles P-C4'-P energy: -37.548 tors. eta vs tors. theta energy: -81.569 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: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -817.234305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.234305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.634305 (E_RNA) where: Base-Base interactions energy: -481.961 where: short stacking energy: -199.090 Base-Backbone interact. energy: 0.037 local terms energy: -241.711212 where: bonds (distance) C4'-P energy: -53.893 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -48.628 flat angles P-C4'-P energy: -39.268 tors. eta vs tors. theta energy: -52.441 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: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -782.133568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.133568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.533568 (E_RNA) where: Base-Base interactions energy: -437.946 where: short stacking energy: -188.703 Base-Backbone interact. energy: -0.933 local terms energy: -249.654779 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -52.511 flat angles C4'-P-C4' energy: -52.939 flat angles P-C4'-P energy: -40.403 tors. eta vs tors. theta energy: -60.447 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: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -723.301140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.301140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.501140 (E_RNA) where: Base-Base interactions energy: -439.445 where: short stacking energy: -178.573 Base-Backbone interact. energy: -1.802 local terms energy: -190.254396 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -47.373 flat angles C4'-P-C4' energy: -44.283 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -43.667 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: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -692.445904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.445904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.645904 (E_RNA) where: Base-Base interactions energy: -398.265 where: short stacking energy: -167.925 Base-Backbone interact. energy: 0.482 local terms energy: -202.863769 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -41.860 flat angles P-C4'-P energy: -38.601 tors. eta vs tors. theta energy: -34.942 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: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -569.324090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.324090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.324090 (E_RNA) where: Base-Base interactions energy: -285.458 where: short stacking energy: -131.705 Base-Backbone interact. energy: -0.566 local terms energy: -193.300406 where: bonds (distance) C4'-P energy: -57.054 bonds (distance) P-C4' energy: -53.987 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -19.027 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: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1059.385559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.385559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.785559 (E_RNA) where: Base-Base interactions energy: -657.548 where: short stacking energy: -296.190 Base-Backbone interact. energy: -1.174 local terms energy: -307.063145 where: bonds (distance) C4'-P energy: -60.001 bonds (distance) P-C4' energy: -52.915 flat angles C4'-P-C4' energy: -64.926 flat angles P-C4'-P energy: -42.635 tors. eta vs tors. theta energy: -86.586 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: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1024.074975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.074975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.474975 (E_RNA) where: Base-Base interactions energy: -643.238 where: short stacking energy: -275.062 Base-Backbone interact. energy: -0.416 local terms energy: -286.820805 where: bonds (distance) C4'-P energy: -46.271 bonds (distance) P-C4' energy: -55.305 flat angles C4'-P-C4' energy: -56.592 flat angles P-C4'-P energy: -43.115 tors. eta vs tors. theta energy: -85.539 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: 3, replica: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -980.053753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.053753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.053753 (E_RNA) where: Base-Base interactions energy: -624.348 where: short stacking energy: -258.985 Base-Backbone interact. energy: -1.754 local terms energy: -263.952013 where: bonds (distance) C4'-P energy: -48.101 bonds (distance) P-C4' energy: -49.434 flat angles C4'-P-C4' energy: -50.278 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -80.985 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: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -993.978856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.978856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.178856 (E_RNA) where: Base-Base interactions energy: -625.533 where: short stacking energy: -270.950 Base-Backbone interact. energy: -2.113 local terms energy: -274.532192 where: bonds (distance) C4'-P energy: -48.570 bonds (distance) P-C4' energy: -52.504 flat angles C4'-P-C4' energy: -54.188 flat angles P-C4'-P energy: -39.061 tors. eta vs tors. theta energy: -80.210 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: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -940.154406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.154406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.954406 (E_RNA) where: Base-Base interactions energy: -572.399 where: short stacking energy: -248.137 Base-Backbone interact. energy: -1.897 local terms energy: -277.657970 where: bonds (distance) C4'-P energy: -43.118 bonds (distance) P-C4' energy: -61.286 flat angles C4'-P-C4' energy: -63.565 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -73.368 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: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -821.472977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.472977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.872977 (E_RNA) where: Base-Base interactions energy: -481.594 where: short stacking energy: -195.879 Base-Backbone interact. energy: -0.868 local terms energy: -245.410851 where: bonds (distance) C4'-P energy: -58.210 bonds (distance) P-C4' energy: -52.229 flat angles C4'-P-C4' energy: -51.008 flat angles P-C4'-P energy: -33.459 tors. eta vs tors. theta energy: -50.504 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: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -796.417218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.417218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.617218 (E_RNA) where: Base-Base interactions energy: -476.161 where: short stacking energy: -210.310 Base-Backbone interact. energy: -0.815 local terms energy: -227.641700 where: bonds (distance) C4'-P energy: -42.709 bonds (distance) P-C4' energy: -48.564 flat angles C4'-P-C4' energy: -50.954 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -55.353 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: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -712.019702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.019702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.419702 (E_RNA) where: Base-Base interactions energy: -417.788 where: short stacking energy: -179.470 Base-Backbone interact. energy: 0.697 local terms energy: -201.328457 where: bonds (distance) C4'-P energy: -44.656 bonds (distance) P-C4' energy: -35.085 flat angles C4'-P-C4' energy: -54.941 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -39.534 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: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -634.722936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.722936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.522936 (E_RNA) where: Base-Base interactions energy: -377.698 where: short stacking energy: -149.368 Base-Backbone interact. energy: 4.690 local terms energy: -173.514346 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -29.505 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: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -578.099689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.099689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.499689 (E_RNA) where: Base-Base interactions energy: -304.594 where: short stacking energy: -137.821 Base-Backbone interact. energy: 1.103 local terms energy: -181.008815 where: bonds (distance) C4'-P energy: -37.484 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -45.231 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -22.813 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: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1070.756358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.756358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.956358 (E_RNA) where: Base-Base interactions energy: -661.591 where: short stacking energy: -293.717 Base-Backbone interact. energy: -0.918 local terms energy: -316.447601 where: bonds (distance) C4'-P energy: -54.405 bonds (distance) P-C4' energy: -59.731 flat angles C4'-P-C4' energy: -64.391 flat angles P-C4'-P energy: -46.042 tors. eta vs tors. theta energy: -91.877 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: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1028.075522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.075522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.475522 (E_RNA) where: Base-Base interactions energy: -656.487 where: short stacking energy: -285.551 Base-Backbone interact. energy: -0.616 local terms energy: -277.372564 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -54.594 flat angles C4'-P-C4' energy: -51.346 flat angles P-C4'-P energy: -43.508 tors. eta vs tors. theta energy: -84.175 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: 3, replica: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -981.474481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.474481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.874481 (E_RNA) where: Base-Base interactions energy: -611.956 where: short stacking energy: -263.340 Base-Backbone interact. energy: 0.447 local terms energy: -276.365956 where: bonds (distance) C4'-P energy: -46.701 bonds (distance) P-C4' energy: -57.602 flat angles C4'-P-C4' energy: -55.861 flat angles P-C4'-P energy: -36.396 tors. eta vs tors. theta energy: -79.806 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: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -984.841685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.841685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.241685 (E_RNA) where: Base-Base interactions energy: -610.635 where: short stacking energy: -273.417 Base-Backbone interact. energy: -0.551 local terms energy: -280.055640 where: bonds (distance) C4'-P energy: -55.495 bonds (distance) P-C4' energy: -50.439 flat angles C4'-P-C4' energy: -54.321 flat angles P-C4'-P energy: -37.480 tors. eta vs tors. theta energy: -82.320 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: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -931.870523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.870523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.870523 (E_RNA) where: Base-Base interactions energy: -577.542 where: short stacking energy: -256.181 Base-Backbone interact. energy: -1.131 local terms energy: -263.197696 where: bonds (distance) C4'-P energy: -50.956 bonds (distance) P-C4' energy: -51.972 flat angles C4'-P-C4' energy: -58.721 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -71.805 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: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -810.092059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.092059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.092059 (E_RNA) where: Base-Base interactions energy: -484.050 where: short stacking energy: -202.407 Base-Backbone interact. energy: -0.392 local terms energy: -235.650186 where: bonds (distance) C4'-P energy: -58.507 bonds (distance) P-C4' energy: -40.648 flat angles C4'-P-C4' energy: -50.627 flat angles P-C4'-P energy: -37.682 tors. eta vs tors. theta energy: -48.186 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: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -752.455525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.455525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.655525 (E_RNA) where: Base-Base interactions energy: -437.853 where: short stacking energy: -184.397 Base-Backbone interact. energy: 2.353 local terms energy: -225.155361 where: bonds (distance) C4'-P energy: -49.700 bonds (distance) P-C4' energy: -58.272 flat angles C4'-P-C4' energy: -45.970 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -43.412 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: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -745.687074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.687074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.087074 (E_RNA) where: Base-Base interactions energy: -436.127 where: short stacking energy: -194.546 Base-Backbone interact. energy: -0.739 local terms energy: -215.221059 where: bonds (distance) C4'-P energy: -32.268 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -42.709 tors. eta vs tors. theta energy: -50.623 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: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -713.910517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.910517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.510517 (E_RNA) where: Base-Base interactions energy: -421.409 where: short stacking energy: -172.806 Base-Backbone interact. energy: -0.327 local terms energy: -205.775076 where: bonds (distance) C4'-P energy: -50.723 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -51.546 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -43.792 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: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -542.140523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.140523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.140523 (E_RNA) where: Base-Base interactions energy: -288.905 where: short stacking energy: -108.006 Base-Backbone interact. energy: -0.907 local terms energy: -162.328864 where: bonds (distance) C4'-P energy: -46.575 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -40.287 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -3.972 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: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1060.816207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.816207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.216207 (E_RNA) where: Base-Base interactions energy: -657.705 where: short stacking energy: -280.275 Base-Backbone interact. energy: -2.291 local terms energy: -307.219708 where: bonds (distance) C4'-P energy: -56.805 bonds (distance) P-C4' energy: -53.369 flat angles C4'-P-C4' energy: -63.026 flat angles P-C4'-P energy: -44.067 tors. eta vs tors. theta energy: -89.952 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: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1035.387761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.387761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.387761 (E_RNA) where: Base-Base interactions energy: -664.005 where: short stacking energy: -289.487 Base-Backbone interact. energy: -2.160 local terms energy: -279.222675 where: bonds (distance) C4'-P energy: -43.779 bonds (distance) P-C4' energy: -49.208 flat angles C4'-P-C4' energy: -60.023 flat angles P-C4'-P energy: -38.060 tors. eta vs tors. theta energy: -88.152 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: 426 Temperature: 1.000000 Total energy: -1013.851447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.851447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.251447 (E_RNA) where: Base-Base interactions energy: -637.507 where: short stacking energy: -272.229 Base-Backbone interact. energy: -1.083 local terms energy: -281.661890 where: bonds (distance) C4'-P energy: -48.101 bonds (distance) P-C4' energy: -52.293 flat angles C4'-P-C4' energy: -54.098 flat angles P-C4'-P energy: -36.387 tors. eta vs tors. theta energy: -90.784 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: 4, replica: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -965.253907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.253907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.453907 (E_RNA) where: Base-Base interactions energy: -582.637 where: short stacking energy: -265.775 Base-Backbone interact. energy: -0.437 local terms energy: -290.380102 where: bonds (distance) C4'-P energy: -53.498 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -68.799 flat angles P-C4'-P energy: -42.893 tors. eta vs tors. theta energy: -81.768 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: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -931.203115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.203115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.403115 (E_RNA) where: Base-Base interactions energy: -580.377 where: short stacking energy: -245.284 Base-Backbone interact. energy: -0.928 local terms energy: -258.097804 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -54.255 flat angles C4'-P-C4' energy: -54.344 flat angles P-C4'-P energy: -32.118 tors. eta vs tors. theta energy: -71.855 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: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -829.644700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.644700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.644700 (E_RNA) where: Base-Base interactions energy: -485.360 where: short stacking energy: -196.475 Base-Backbone interact. energy: -0.958 local terms energy: -253.326479 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -55.331 flat angles C4'-P-C4' energy: -54.391 flat angles P-C4'-P energy: -37.023 tors. eta vs tors. theta energy: -59.285 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: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -760.724472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.724472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.924472 (E_RNA) where: Base-Base interactions energy: -440.436 where: short stacking energy: -193.983 Base-Backbone interact. energy: -1.943 local terms energy: -226.545232 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -49.110 flat angles C4'-P-C4' energy: -50.878 flat angles P-C4'-P energy: -38.644 tors. eta vs tors. theta energy: -52.568 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: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -750.615225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.615225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.015225 (E_RNA) where: Base-Base interactions energy: -442.308 where: short stacking energy: -192.639 Base-Backbone interact. energy: -2.149 local terms energy: -212.557771 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -48.603 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -51.341 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: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -710.823628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.823628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.823628 (E_RNA) where: Base-Base interactions energy: -394.393 where: short stacking energy: -176.379 Base-Backbone interact. energy: -0.199 local terms energy: -226.231525 where: bonds (distance) C4'-P energy: -51.060 bonds (distance) P-C4' energy: -55.401 flat angles C4'-P-C4' energy: -48.819 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -35.871 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: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -557.829477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.829477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.029477 (E_RNA) where: Base-Base interactions energy: -307.484 where: short stacking energy: -123.219 Base-Backbone interact. energy: 0.858 local terms energy: -159.402948 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -47.437 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -17.268 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: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1061.333928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.333928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.733928 (E_RNA) where: Base-Base interactions energy: -661.541 where: short stacking energy: -288.695 Base-Backbone interact. energy: -0.944 local terms energy: -305.248935 where: bonds (distance) C4'-P energy: -54.474 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -61.349 flat angles P-C4'-P energy: -49.676 tors. eta vs tors. theta energy: -93.119 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: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1040.182834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.182834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.582834 (E_RNA) where: Base-Base interactions energy: -640.549 where: short stacking energy: -285.679 Base-Backbone interact. energy: -0.998 local terms energy: -305.035829 where: bonds (distance) C4'-P energy: -55.146 bonds (distance) P-C4' energy: -59.503 flat angles C4'-P-C4' energy: -52.758 flat angles P-C4'-P energy: -51.646 tors. eta vs tors. theta energy: -85.983 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: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1017.975268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.975268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.375268 (E_RNA) where: Base-Base interactions energy: -640.562 where: short stacking energy: -277.529 Base-Backbone interact. energy: -0.356 local terms energy: -283.456762 where: bonds (distance) C4'-P energy: -46.097 bonds (distance) P-C4' energy: -54.163 flat angles C4'-P-C4' energy: -58.213 flat angles P-C4'-P energy: -37.759 tors. eta vs tors. theta energy: -87.225 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: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -955.426131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.426131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.226131 (E_RNA) where: Base-Base interactions energy: -607.987 where: short stacking energy: -259.052 Base-Backbone interact. energy: -0.795 local terms energy: -258.444510 where: bonds (distance) C4'-P energy: -41.664 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -54.571 flat angles P-C4'-P energy: -36.336 tors. eta vs tors. theta energy: -76.762 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: 9 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -929.121640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.121640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.521640 (E_RNA) where: Base-Base interactions energy: -586.592 where: short stacking energy: -236.586 Base-Backbone interact. energy: -1.412 local terms energy: -247.517179 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -51.942 flat angles C4'-P-C4' energy: -54.395 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -73.654 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: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -817.975486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.975486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.375486 (E_RNA) where: Base-Base interactions energy: -476.717 where: short stacking energy: -204.606 Base-Backbone interact. energy: -0.885 local terms energy: -246.772926 where: bonds (distance) C4'-P energy: -49.351 bonds (distance) P-C4' energy: -57.758 flat angles C4'-P-C4' energy: -53.873 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -51.482 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: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -810.554615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.554615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.954615 (E_RNA) where: Base-Base interactions energy: -471.928 where: short stacking energy: -203.087 Base-Backbone interact. energy: -1.514 local terms energy: -243.511999 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -56.617 flat angles C4'-P-C4' energy: -44.436 flat angles P-C4'-P energy: -44.873 tors. eta vs tors. theta energy: -58.075 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: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -695.497599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.497599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.297599 (E_RNA) where: Base-Base interactions energy: -401.603 where: short stacking energy: -173.218 Base-Backbone interact. energy: -0.549 local terms energy: -205.145702 where: bonds (distance) C4'-P energy: -47.204 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -48.657 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -45.342 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: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -706.997736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.997736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.197736 (E_RNA) where: Base-Base interactions energy: -402.138 where: short stacking energy: -179.605 Base-Backbone interact. energy: -0.300 local terms energy: -212.760076 where: bonds (distance) C4'-P energy: -47.701 bonds (distance) P-C4' energy: -48.218 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -47.532 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: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -555.382073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.382073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.182073 (E_RNA) where: Base-Base interactions energy: -278.444 where: short stacking energy: -122.264 Base-Backbone interact. energy: 2.557 local terms energy: -191.294954 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -47.542 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -24.510 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: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1073.585480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.585480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.985480 (E_RNA) where: Base-Base interactions energy: -674.997 where: short stacking energy: -296.710 Base-Backbone interact. energy: -0.724 local terms energy: -304.264438 where: bonds (distance) C4'-P energy: -58.551 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -63.190 flat angles P-C4'-P energy: -46.472 tors. eta vs tors. theta energy: -88.684 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: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1049.096298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.096298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.296298 (E_RNA) where: Base-Base interactions energy: -647.541 where: short stacking energy: -278.400 Base-Backbone interact. energy: -0.920 local terms energy: -308.835283 where: bonds (distance) C4'-P energy: -62.715 bonds (distance) P-C4' energy: -59.248 flat angles C4'-P-C4' energy: -57.837 flat angles P-C4'-P energy: -42.714 tors. eta vs tors. theta energy: -86.322 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: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1006.843528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.843528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.043528 (E_RNA) where: Base-Base interactions energy: -619.995 where: short stacking energy: -279.704 Base-Backbone interact. energy: -2.794 local terms energy: -292.253736 where: bonds (distance) C4'-P energy: -55.135 bonds (distance) P-C4' energy: -58.786 flat angles C4'-P-C4' energy: -53.731 flat angles P-C4'-P energy: -37.740 tors. eta vs tors. theta energy: -86.863 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: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -941.794629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.794629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.794629 (E_RNA) where: Base-Base interactions energy: -595.751 where: short stacking energy: -242.042 Base-Backbone interact. energy: -0.725 local terms energy: -255.317749 where: bonds (distance) C4'-P energy: -47.445 bonds (distance) P-C4' energy: -50.578 flat angles C4'-P-C4' energy: -53.395 flat angles P-C4'-P energy: -37.697 tors. eta vs tors. theta energy: -66.203 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: 5, replica: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -889.471047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.471047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.871047 (E_RNA) where: Base-Base interactions energy: -545.889 where: short stacking energy: -229.116 Base-Backbone interact. energy: 0.564 local terms energy: -250.546434 where: bonds (distance) C4'-P energy: -48.090 bonds (distance) P-C4' energy: -57.643 flat angles C4'-P-C4' energy: -47.326 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -60.079 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: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -816.458259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.458259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.458259 (E_RNA) where: Base-Base interactions energy: -484.543 where: short stacking energy: -206.916 Base-Backbone interact. energy: -0.076 local terms energy: -241.839185 where: bonds (distance) C4'-P energy: -48.771 bonds (distance) P-C4' energy: -48.280 flat angles C4'-P-C4' energy: -54.894 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -57.713 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: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -813.594880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.594880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.594880 (E_RNA) where: Base-Base interactions energy: -473.053 where: short stacking energy: -214.712 Base-Backbone interact. energy: -3.408 local terms energy: -247.133539 where: bonds (distance) C4'-P energy: -51.794 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -54.717 flat angles P-C4'-P energy: -39.193 tors. eta vs tors. theta energy: -58.313 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: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -675.453177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.453177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.053177 (E_RNA) where: Base-Base interactions energy: -381.332 where: short stacking energy: -164.856 Base-Backbone interact. energy: -0.840 local terms energy: -206.881196 where: bonds (distance) C4'-P energy: -37.999 bonds (distance) P-C4' energy: -53.812 flat angles C4'-P-C4' energy: -55.201 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -32.898 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: 428 Temperature: 1.300000 Total energy: -711.245973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.245973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.445973 (E_RNA) where: Base-Base interactions energy: -417.174 where: short stacking energy: -179.492 Base-Backbone interact. energy: 4.096 local terms energy: -206.367627 where: bonds (distance) C4'-P energy: -36.646 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -49.010 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -44.115 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: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -575.858641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.858641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.858641 (E_RNA) where: Base-Base interactions energy: -296.875 where: short stacking energy: -130.102 Base-Backbone interact. energy: -1.170 local terms energy: -187.814081 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -48.976 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -23.622 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: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1054.320508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.320508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.520508 (E_RNA) where: Base-Base interactions energy: -651.767 where: short stacking energy: -285.199 Base-Backbone interact. energy: -0.743 local terms energy: -310.010500 where: bonds (distance) C4'-P energy: -58.523 bonds (distance) P-C4' energy: -54.315 flat angles C4'-P-C4' energy: -65.645 flat angles P-C4'-P energy: -41.953 tors. eta vs tors. theta energy: -89.574 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: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1035.938115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.938115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.338115 (E_RNA) where: Base-Base interactions energy: -660.678 where: short stacking energy: -286.555 Base-Backbone interact. energy: 0.922 local terms energy: -282.583077 where: bonds (distance) C4'-P energy: -48.801 bonds (distance) P-C4' energy: -53.204 flat angles C4'-P-C4' energy: -51.216 flat angles P-C4'-P energy: -40.580 tors. eta vs tors. theta energy: -88.783 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: 3, replica: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1016.229283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.229283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.629283 (E_RNA) where: Base-Base interactions energy: -636.460 where: short stacking energy: -274.863 Base-Backbone interact. energy: -0.596 local terms energy: -285.573451 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -58.451 flat angles C4'-P-C4' energy: -59.965 flat angles P-C4'-P energy: -49.976 tors. eta vs tors. theta energy: -80.570 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: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -954.922520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.922520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.122520 (E_RNA) where: Base-Base interactions energy: -576.710 where: short stacking energy: -236.544 Base-Backbone interact. energy: -1.289 local terms energy: -285.124286 where: bonds (distance) C4'-P energy: -56.955 bonds (distance) P-C4' energy: -57.567 flat angles C4'-P-C4' energy: -57.523 flat angles P-C4'-P energy: -41.232 tors. eta vs tors. theta energy: -71.847 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: 5, replica: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -909.956761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.956761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.156761 (E_RNA) where: Base-Base interactions energy: -564.648 where: short stacking energy: -245.080 Base-Backbone interact. energy: 0.311 local terms energy: -253.820085 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -53.128 flat angles C4'-P-C4' energy: -48.340 flat angles P-C4'-P energy: -38.111 tors. eta vs tors. theta energy: -69.216 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: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -861.600836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.600836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.600836 (E_RNA) where: Base-Base interactions energy: -506.250 where: short stacking energy: -229.941 Base-Backbone interact. energy: 0.527 local terms energy: -265.878434 where: bonds (distance) C4'-P energy: -55.011 bonds (distance) P-C4' energy: -56.762 flat angles C4'-P-C4' energy: -52.714 flat angles P-C4'-P energy: -32.171 tors. eta vs tors. theta energy: -69.220 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: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -808.505130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.505130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.705130 (E_RNA) where: Base-Base interactions energy: -489.267 where: short stacking energy: -196.976 Base-Backbone interact. energy: -0.348 local terms energy: -227.089613 where: bonds (distance) C4'-P energy: -39.813 bonds (distance) P-C4' energy: -49.222 flat angles C4'-P-C4' energy: -54.634 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -56.085 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: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -745.637368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.637368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.237368 (E_RNA) where: Base-Base interactions energy: -445.523 where: short stacking energy: -196.222 Base-Backbone interact. energy: -0.535 local terms energy: -213.178593 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -46.613 flat angles P-C4'-P energy: -35.514 tors. eta vs tors. theta energy: -51.177 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: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -679.876953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.876953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.676953 (E_RNA) where: Base-Base interactions energy: -391.948 where: short stacking energy: -172.479 Base-Backbone interact. energy: -1.312 local terms energy: -198.417053 where: bonds (distance) C4'-P energy: -49.274 bonds (distance) P-C4' energy: -38.996 flat angles C4'-P-C4' energy: -50.010 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -37.802 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: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -592.241424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.241424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.641424 (E_RNA) where: Base-Base interactions energy: -318.908 where: short stacking energy: -118.973 Base-Backbone interact. energy: -1.350 local terms energy: -178.384311 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -52.837 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -10.309 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: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1065.957356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.957356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.357356 (E_RNA) where: Base-Base interactions energy: -663.969 where: short stacking energy: -291.024 Base-Backbone interact. energy: 0.424 local terms energy: -308.812022 where: bonds (distance) C4'-P energy: -61.019 bonds (distance) P-C4' energy: -51.945 flat angles C4'-P-C4' energy: -65.539 flat angles P-C4'-P energy: -41.313 tors. eta vs tors. theta energy: -88.996 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: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1042.511437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.511437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.711437 (E_RNA) where: Base-Base interactions energy: -651.846 where: short stacking energy: -285.231 Base-Backbone interact. energy: -0.149 local terms energy: -298.715663 where: bonds (distance) C4'-P energy: -56.774 bonds (distance) P-C4' energy: -49.007 flat angles C4'-P-C4' energy: -58.550 flat angles P-C4'-P energy: -47.843 tors. eta vs tors. theta energy: -86.541 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: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1017.121509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.121509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.321509 (E_RNA) where: Base-Base interactions energy: -643.958 where: short stacking energy: -282.696 Base-Backbone interact. energy: -0.086 local terms energy: -281.277663 where: bonds (distance) C4'-P energy: -54.023 bonds (distance) P-C4' energy: -50.341 flat angles C4'-P-C4' energy: -57.176 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -86.289 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: 4, replica: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -949.277241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.277241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.477241 (E_RNA) where: Base-Base interactions energy: -573.599 where: short stacking energy: -252.707 Base-Backbone interact. energy: -0.827 local terms energy: -283.051945 where: bonds (distance) C4'-P energy: -50.923 bonds (distance) P-C4' energy: -55.875 flat angles C4'-P-C4' energy: -56.561 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -82.511 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: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -881.685954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.685954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.085954 (E_RNA) where: Base-Base interactions energy: -531.349 where: short stacking energy: -219.898 Base-Backbone interact. energy: -0.757 local terms energy: -255.980914 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -53.540 flat angles C4'-P-C4' energy: -55.629 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -67.447 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: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -867.106650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.106650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.306650 (E_RNA) where: Base-Base interactions energy: -523.678 where: short stacking energy: -231.949 Base-Backbone interact. energy: -0.743 local terms energy: -250.885382 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -46.830 flat angles C4'-P-C4' energy: -56.524 flat angles P-C4'-P energy: -41.108 tors. eta vs tors. theta energy: -66.222 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: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -815.883330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.883330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.283330 (E_RNA) where: Base-Base interactions energy: -486.499 where: short stacking energy: -204.532 Base-Backbone interact. energy: 3.561 local terms energy: -239.345004 where: bonds (distance) C4'-P energy: -48.762 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -64.892 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: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -758.251622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.251622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.651622 (E_RNA) where: Base-Base interactions energy: -438.838 where: short stacking energy: -201.432 Base-Backbone interact. energy: 0.290 local terms energy: -226.103274 where: bonds (distance) C4'-P energy: -46.252 bonds (distance) P-C4' energy: -56.641 flat angles C4'-P-C4' energy: -53.152 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -42.459 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: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -658.298792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.298792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.898792 (E_RNA) where: Base-Base interactions energy: -372.586 where: short stacking energy: -163.495 Base-Backbone interact. energy: 2.257 local terms energy: -201.570615 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -51.449 flat angles P-C4'-P energy: -36.287 tors. eta vs tors. theta energy: -40.997 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: 10, replica: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -592.563197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.563197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.963197 (E_RNA) where: Base-Base interactions energy: -332.021 where: short stacking energy: -137.934 Base-Backbone interact. energy: 0.852 local terms energy: -167.794414 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -48.253 flat angles C4'-P-C4' energy: -45.735 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -19.901 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: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1081.684702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.684702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.084702 (E_RNA) where: Base-Base interactions energy: -680.222 where: short stacking energy: -290.140 Base-Backbone interact. energy: -0.157 local terms energy: -307.705806 where: bonds (distance) C4'-P energy: -51.072 bonds (distance) P-C4' energy: -59.221 flat angles C4'-P-C4' energy: -62.272 flat angles P-C4'-P energy: -41.414 tors. eta vs tors. theta energy: -93.726 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: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1056.078123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.078123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.478123 (E_RNA) where: Base-Base interactions energy: -664.805 where: short stacking energy: -301.377 Base-Backbone interact. energy: -1.526 local terms energy: -296.146367 where: bonds (distance) C4'-P energy: -53.640 bonds (distance) P-C4' energy: -51.863 flat angles C4'-P-C4' energy: -57.573 flat angles P-C4'-P energy: -43.270 tors. eta vs tors. theta energy: -89.800 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: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1015.150112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.150112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.350112 (E_RNA) where: Base-Base interactions energy: -636.786 where: short stacking energy: -284.196 Base-Backbone interact. energy: -0.199 local terms energy: -286.365601 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -60.310 flat angles C4'-P-C4' energy: -58.890 flat angles P-C4'-P energy: -38.991 tors. eta vs tors. theta energy: -81.847 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: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -971.105016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.105016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.105016 (E_RNA) where: Base-Base interactions energy: -596.917 where: short stacking energy: -267.538 Base-Backbone interact. energy: -1.036 local terms energy: -283.151287 where: bonds (distance) C4'-P energy: -59.427 bonds (distance) P-C4' energy: -52.887 flat angles C4'-P-C4' energy: -50.612 flat angles P-C4'-P energy: -42.930 tors. eta vs tors. theta energy: -77.295 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: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -911.322047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.322047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.322047 (E_RNA) where: Base-Base interactions energy: -561.014 where: short stacking energy: -235.967 Base-Backbone interact. energy: -0.510 local terms energy: -259.797749 where: bonds (distance) C4'-P energy: -48.238 bonds (distance) P-C4' energy: -47.503 flat angles C4'-P-C4' energy: -56.875 flat angles P-C4'-P energy: -36.278 tors. eta vs tors. theta energy: -70.904 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: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -886.104640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.104640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.304640 (E_RNA) where: Base-Base interactions energy: -520.226 where: short stacking energy: -226.322 Base-Backbone interact. energy: -1.544 local terms energy: -272.534954 where: bonds (distance) C4'-P energy: -50.975 bonds (distance) P-C4' energy: -50.813 flat angles C4'-P-C4' energy: -58.047 flat angles P-C4'-P energy: -39.813 tors. eta vs tors. theta energy: -72.887 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: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -821.079543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.079543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.279543 (E_RNA) where: Base-Base interactions energy: -494.304 where: short stacking energy: -208.785 Base-Backbone interact. energy: 0.999 local terms energy: -235.974252 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -53.040 flat angles P-C4'-P energy: -39.064 tors. eta vs tors. theta energy: -59.808 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: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -745.791521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.791521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.191521 (E_RNA) where: Base-Base interactions energy: -448.925 where: short stacking energy: -195.026 Base-Backbone interact. energy: -1.022 local terms energy: -202.244011 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -37.253 tors. eta vs tors. theta energy: -45.597 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: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -641.280556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.280556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.880556 (E_RNA) where: Base-Base interactions energy: -364.005 where: short stacking energy: -147.700 Base-Backbone interact. energy: 2.531 local terms energy: -193.406622 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -46.319 flat angles C4'-P-C4' energy: -40.839 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -34.621 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: 10, replica: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -596.270805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.270805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.470805 (E_RNA) where: Base-Base interactions energy: -322.081 where: short stacking energy: -142.766 Base-Backbone interact. energy: -0.873 local terms energy: -181.517207 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -36.830 flat angles C4'-P-C4' energy: -50.955 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -25.928 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: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1080.287459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.287459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.487459 (E_RNA) where: Base-Base interactions energy: -674.764 where: short stacking energy: -293.334 Base-Backbone interact. energy: -0.186 local terms energy: -313.537262 where: bonds (distance) C4'-P energy: -55.640 bonds (distance) P-C4' energy: -51.077 flat angles C4'-P-C4' energy: -67.103 flat angles P-C4'-P energy: -45.288 tors. eta vs tors. theta energy: -94.430 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: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1057.772867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.772867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.172867 (E_RNA) where: Base-Base interactions energy: -656.871 where: short stacking energy: -289.523 Base-Backbone interact. energy: -0.873 local terms energy: -306.429084 where: bonds (distance) C4'-P energy: -53.523 bonds (distance) P-C4' energy: -55.970 flat angles C4'-P-C4' energy: -55.772 flat angles P-C4'-P energy: -46.169 tors. eta vs tors. theta energy: -94.995 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: 3, replica: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1015.055775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.055775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.655775 (E_RNA) where: Base-Base interactions energy: -635.354 where: short stacking energy: -266.125 Base-Backbone interact. energy: -1.009 local terms energy: -292.293129 where: bonds (distance) C4'-P energy: -51.615 bonds (distance) P-C4' energy: -51.849 flat angles C4'-P-C4' energy: -61.268 flat angles P-C4'-P energy: -43.906 tors. eta vs tors. theta energy: -83.656 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: 432 Temperature: 1.050000 Total energy: -975.731151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.731151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.131151 (E_RNA) where: Base-Base interactions energy: -604.974 where: short stacking energy: -264.344 Base-Backbone interact. energy: -2.235 local terms energy: -274.922090 where: bonds (distance) C4'-P energy: -53.310 bonds (distance) P-C4' energy: -51.289 flat angles C4'-P-C4' energy: -60.073 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -77.422 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: 5, replica: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -934.817047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.817047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.817047 (E_RNA) where: Base-Base interactions energy: -573.288 where: short stacking energy: -248.274 Base-Backbone interact. energy: -0.255 local terms energy: -271.274220 where: bonds (distance) C4'-P energy: -47.602 bonds (distance) P-C4' energy: -48.200 flat angles C4'-P-C4' energy: -62.753 flat angles P-C4'-P energy: -37.466 tors. eta vs tors. theta energy: -75.253 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: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -893.091626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.091626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.491626 (E_RNA) where: Base-Base interactions energy: -560.471 where: short stacking energy: -242.927 Base-Backbone interact. energy: 1.119 local terms energy: -240.139211 where: bonds (distance) C4'-P energy: -47.451 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -52.730 flat angles P-C4'-P energy: -30.959 tors. eta vs tors. theta energy: -70.224 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: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -708.292313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.292313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.092313 (E_RNA) where: Base-Base interactions energy: -412.935 where: short stacking energy: -178.684 Base-Backbone interact. energy: -1.711 local terms energy: -205.446290 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -47.923 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -38.774 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: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -785.174796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.174796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.574796 (E_RNA) where: Base-Base interactions energy: -459.388 where: short stacking energy: -204.834 Base-Backbone interact. energy: 1.085 local terms energy: -233.271347 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -50.366 flat angles C4'-P-C4' energy: -49.839 flat angles P-C4'-P energy: -35.373 tors. eta vs tors. theta energy: -53.529 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: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -683.066227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.066227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.466227 (E_RNA) where: Base-Base interactions energy: -419.072 where: short stacking energy: -190.645 Base-Backbone interact. energy: 1.406 local terms energy: -180.800970 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -43.547 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -32.402 tors. eta vs tors. theta energy: -33.008 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: 10, replica: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -572.458842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.458842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.658842 (E_RNA) where: Base-Base interactions energy: -317.574 where: short stacking energy: -138.863 Base-Backbone interact. energy: 0.948 local terms energy: -164.033534 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -50.921 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -20.083 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: 1, replica: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1068.085674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.085674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.485674 (E_RNA) where: Base-Base interactions energy: -675.591 where: short stacking energy: -296.125 Base-Backbone interact. energy: -1.102 local terms energy: -297.793081 where: bonds (distance) C4'-P energy: -57.191 bonds (distance) P-C4' energy: -53.240 flat angles C4'-P-C4' energy: -61.079 flat angles P-C4'-P energy: -38.441 tors. eta vs tors. theta energy: -87.843 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: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1038.818364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.818364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.018364 (E_RNA) where: Base-Base interactions energy: -658.532 where: short stacking energy: -278.427 Base-Backbone interact. energy: -0.220 local terms energy: -288.266408 where: bonds (distance) C4'-P energy: -49.715 bonds (distance) P-C4' energy: -55.384 flat angles C4'-P-C4' energy: -55.826 flat angles P-C4'-P energy: -43.720 tors. eta vs tors. theta energy: -83.622 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: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1030.018917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.018917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.018917 (E_RNA) where: Base-Base interactions energy: -647.279 where: short stacking energy: -283.294 Base-Backbone interact. energy: -0.503 local terms energy: -292.236801 where: bonds (distance) C4'-P energy: -50.420 bonds (distance) P-C4' energy: -50.983 flat angles C4'-P-C4' energy: -60.719 flat angles P-C4'-P energy: -44.942 tors. eta vs tors. theta energy: -85.172 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: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -982.326384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.326384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.126384 (E_RNA) where: Base-Base interactions energy: -614.510 where: short stacking energy: -251.559 Base-Backbone interact. energy: -0.851 local terms energy: -278.765925 where: bonds (distance) C4'-P energy: -49.185 bonds (distance) P-C4' energy: -49.384 flat angles C4'-P-C4' energy: -61.826 flat angles P-C4'-P energy: -36.099 tors. eta vs tors. theta energy: -82.272 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: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -914.765365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.765365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.965365 (E_RNA) where: Base-Base interactions energy: -562.317 where: short stacking energy: -250.404 Base-Backbone interact. energy: -1.030 local terms energy: -259.618422 where: bonds (distance) C4'-P energy: -49.249 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -57.296 flat angles P-C4'-P energy: -38.153 tors. eta vs tors. theta energy: -71.943 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: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -850.834198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.834198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.834198 (E_RNA) where: Base-Base interactions energy: -514.441 where: short stacking energy: -227.817 Base-Backbone interact. energy: -0.216 local terms energy: -246.176654 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -53.285 flat angles C4'-P-C4' energy: -51.761 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -67.221 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: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -728.008498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.008498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.208498 (E_RNA) where: Base-Base interactions energy: -429.504 where: short stacking energy: -176.130 Base-Backbone interact. energy: -1.648 local terms energy: -205.056567 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -51.500 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: -47.558 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: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -780.661629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.661629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.661629 (E_RNA) where: Base-Base interactions energy: -474.369 where: short stacking energy: -207.771 Base-Backbone interact. energy: -0.856 local terms energy: -215.436281 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -54.888 flat angles C4'-P-C4' energy: -42.709 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -52.520 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: 433 Temperature: 1.300000 Total energy: -654.583294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.583294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.383294 (E_RNA) where: Base-Base interactions energy: -364.541 where: short stacking energy: -162.587 Base-Backbone interact. energy: 5.810 local terms energy: -207.653062 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -46.761 flat angles C4'-P-C4' energy: -48.191 flat angles P-C4'-P energy: -38.121 tors. eta vs tors. theta energy: -38.268 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: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -556.713573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.713573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.713573 (E_RNA) where: Base-Base interactions energy: -300.905 where: short stacking energy: -130.625 Base-Backbone interact. energy: 1.696 local terms energy: -167.504772 where: bonds (distance) C4'-P energy: -49.359 bonds (distance) P-C4' energy: -36.597 flat angles C4'-P-C4' energy: -46.799 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -12.187 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: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1063.433622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.433622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.833622 (E_RNA) where: Base-Base interactions energy: -667.524 where: short stacking energy: -296.115 Base-Backbone interact. energy: 0.575 local terms energy: -302.885458 where: bonds (distance) C4'-P energy: -63.450 bonds (distance) P-C4' energy: -50.769 flat angles C4'-P-C4' energy: -55.012 flat angles P-C4'-P energy: -44.101 tors. eta vs tors. theta energy: -89.554 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: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1039.171494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.171494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.571494 (E_RNA) where: Base-Base interactions energy: -648.434 where: short stacking energy: -279.647 Base-Backbone interact. energy: -1.058 local terms energy: -296.079626 where: bonds (distance) C4'-P energy: -51.919 bonds (distance) P-C4' energy: -52.315 flat angles C4'-P-C4' energy: -62.071 flat angles P-C4'-P energy: -42.619 tors. eta vs tors. theta energy: -87.155 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: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1014.690190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.690190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.090190 (E_RNA) where: Base-Base interactions energy: -640.240 where: short stacking energy: -285.645 Base-Backbone interact. energy: 2.730 local terms energy: -283.580660 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -55.546 flat angles C4'-P-C4' energy: -54.391 flat angles P-C4'-P energy: -41.335 tors. eta vs tors. theta energy: -87.411 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: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -936.488271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.488271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.888271 (E_RNA) where: Base-Base interactions energy: -590.327 where: short stacking energy: -253.085 Base-Backbone interact. energy: -0.415 local terms energy: -252.145915 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -46.891 flat angles C4'-P-C4' energy: -47.977 flat angles P-C4'-P energy: -41.219 tors. eta vs tors. theta energy: -70.540 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: 5, replica: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -904.489029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.489029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.889029 (E_RNA) where: Base-Base interactions energy: -573.644 where: short stacking energy: -226.625 Base-Backbone interact. energy: -0.790 local terms energy: -236.455252 where: bonds (distance) C4'-P energy: -45.072 bonds (distance) P-C4' energy: -50.109 flat angles C4'-P-C4' energy: -50.813 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -60.162 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: 6, replica: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -869.866786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.866786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.066786 (E_RNA) where: Base-Base interactions energy: -514.752 where: short stacking energy: -222.784 Base-Backbone interact. energy: -0.794 local terms energy: -262.521057 where: bonds (distance) C4'-P energy: -53.869 bonds (distance) P-C4' energy: -54.939 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -41.567 tors. eta vs tors. theta energy: -69.936 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: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -752.506290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.506290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.706290 (E_RNA) where: Base-Base interactions energy: -441.175 where: short stacking energy: -183.222 Base-Backbone interact. energy: -1.237 local terms energy: -218.294159 where: bonds (distance) C4'-P energy: -37.329 bonds (distance) P-C4' energy: -50.186 flat angles C4'-P-C4' energy: -53.545 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -51.272 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: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -767.624431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.624431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.024431 (E_RNA) where: Base-Base interactions energy: -449.618 where: short stacking energy: -183.315 Base-Backbone interact. energy: -1.343 local terms energy: -223.063691 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -41.642 flat angles C4'-P-C4' energy: -53.748 flat angles P-C4'-P energy: -39.098 tors. eta vs tors. theta energy: -49.816 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: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -678.360276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.360276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.760276 (E_RNA) where: Base-Base interactions energy: -387.987 where: short stacking energy: -177.401 Base-Backbone interact. energy: 2.292 local terms energy: -208.064930 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -55.861 flat angles P-C4'-P energy: -38.773 tors. eta vs tors. theta energy: -36.587 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: 10, replica: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -561.903855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.903855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.703855 (E_RNA) where: Base-Base interactions energy: -274.961 where: short stacking energy: -115.009 Base-Backbone interact. energy: -1.471 local terms energy: -197.271506 where: bonds (distance) C4'-P energy: -45.280 bonds (distance) P-C4' energy: -62.990 flat angles C4'-P-C4' energy: -41.941 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -18.681 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: 1, replica: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1072.832051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.832051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.232051 (E_RNA) where: Base-Base interactions energy: -680.362 where: short stacking energy: -295.629 Base-Backbone interact. energy: -0.184 local terms energy: -298.686127 where: bonds (distance) C4'-P energy: -49.499 bonds (distance) P-C4' energy: -50.428 flat angles C4'-P-C4' energy: -62.589 flat angles P-C4'-P energy: -46.379 tors. eta vs tors. theta energy: -89.791 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: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1056.219468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.219468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.419468 (E_RNA) where: Base-Base interactions energy: -667.882 where: short stacking energy: -302.940 Base-Backbone interact. energy: 0.897 local terms energy: -297.434414 where: bonds (distance) C4'-P energy: -55.826 bonds (distance) P-C4' energy: -51.277 flat angles C4'-P-C4' energy: -59.133 flat angles P-C4'-P energy: -41.725 tors. eta vs tors. theta energy: -89.474 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: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1007.853324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.853324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.253324 (E_RNA) where: Base-Base interactions energy: -623.205 where: short stacking energy: -274.566 Base-Backbone interact. energy: -0.701 local terms energy: -290.347048 where: bonds (distance) C4'-P energy: -56.550 bonds (distance) P-C4' energy: -53.099 flat angles C4'-P-C4' energy: -60.695 flat angles P-C4'-P energy: -40.911 tors. eta vs tors. theta energy: -79.092 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: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -947.169198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.169198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.169198 (E_RNA) where: Base-Base interactions energy: -588.768 where: short stacking energy: -265.238 Base-Backbone interact. energy: -1.476 local terms energy: -266.924328 where: bonds (distance) C4'-P energy: -48.734 bonds (distance) P-C4' energy: -49.706 flat angles C4'-P-C4' energy: -57.731 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -80.237 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: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -907.134135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.134135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.334135 (E_RNA) where: Base-Base interactions energy: -551.161 where: short stacking energy: -234.717 Base-Backbone interact. energy: -0.644 local terms energy: -263.529085 where: bonds (distance) C4'-P energy: -52.908 bonds (distance) P-C4' energy: -51.605 flat angles C4'-P-C4' energy: -57.119 flat angles P-C4'-P energy: -36.579 tors. eta vs tors. theta energy: -65.318 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: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -869.090244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.090244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.490244 (E_RNA) where: Base-Base interactions energy: -529.502 where: short stacking energy: -230.124 Base-Backbone interact. energy: 0.308 local terms energy: -246.296959 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -53.929 flat angles C4'-P-C4' energy: -55.099 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -71.153 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: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -758.229972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.229972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.429972 (E_RNA) where: Base-Base interactions energy: -451.638 where: short stacking energy: -198.265 Base-Backbone interact. energy: 0.320 local terms energy: -215.112014 where: bonds (distance) C4'-P energy: -45.979 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -41.529 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -49.330 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: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -757.013486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.013486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.413486 (E_RNA) where: Base-Base interactions energy: -447.018 where: short stacking energy: -187.911 Base-Backbone interact. energy: -0.518 local terms energy: -215.878034 where: bonds (distance) C4'-P energy: -48.482 bonds (distance) P-C4' energy: -47.620 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -35.641 tors. eta vs tors. theta energy: -40.609 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: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -688.873350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.873350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.073350 (E_RNA) where: Base-Base interactions energy: -393.358 where: short stacking energy: -184.090 Base-Backbone interact. energy: -0.362 local terms energy: -212.353143 where: bonds (distance) C4'-P energy: -46.890 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -40.701 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: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -561.515115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.515115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.515115 (E_RNA) where: Base-Base interactions energy: -294.712 where: short stacking energy: -132.539 Base-Backbone interact. energy: 1.404 local terms energy: -178.206552 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -38.578 flat angles C4'-P-C4' energy: -45.567 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -20.284 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: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1067.880437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.880437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.280437 (E_RNA) where: Base-Base interactions energy: -668.901 where: short stacking energy: -291.214 Base-Backbone interact. energy: -0.021 local terms energy: -305.358466 where: bonds (distance) C4'-P energy: -57.264 bonds (distance) P-C4' energy: -53.427 flat angles C4'-P-C4' energy: -60.557 flat angles P-C4'-P energy: -46.588 tors. eta vs tors. theta energy: -87.522 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: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1050.484762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.484762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.884762 (E_RNA) where: Base-Base interactions energy: -648.787 where: short stacking energy: -283.671 Base-Backbone interact. energy: -0.134 local terms energy: -307.964310 where: bonds (distance) C4'-P energy: -50.240 bonds (distance) P-C4' energy: -53.605 flat angles C4'-P-C4' energy: -68.109 flat angles P-C4'-P energy: -49.111 tors. eta vs tors. theta energy: -86.899 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: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1009.875363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.875363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.275363 (E_RNA) where: Base-Base interactions energy: -639.710 where: short stacking energy: -274.640 Base-Backbone interact. energy: -0.314 local terms energy: -276.251502 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -52.290 flat angles C4'-P-C4' energy: -57.656 flat angles P-C4'-P energy: -42.306 tors. eta vs tors. theta energy: -80.841 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: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -950.595804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.595804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.995804 (E_RNA) where: Base-Base interactions energy: -593.817 where: short stacking energy: -248.381 Base-Backbone interact. energy: -1.459 local terms energy: -270.719449 where: bonds (distance) C4'-P energy: -53.546 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -62.604 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -78.228 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: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -886.275520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.275520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.475520 (E_RNA) where: Base-Base interactions energy: -525.725 where: short stacking energy: -251.600 Base-Backbone interact. energy: 0.215 local terms energy: -268.964880 where: bonds (distance) C4'-P energy: -50.944 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -55.842 flat angles P-C4'-P energy: -37.341 tors. eta vs tors. theta energy: -78.428 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: 6, replica: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -877.934672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.934672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.334672 (E_RNA) where: Base-Base interactions energy: -536.229 where: short stacking energy: -213.303 Base-Backbone interact. energy: 0.224 local terms energy: -248.329640 where: bonds (distance) C4'-P energy: -32.546 bonds (distance) P-C4' energy: -50.029 flat angles C4'-P-C4' energy: -52.968 flat angles P-C4'-P energy: -39.771 tors. eta vs tors. theta energy: -73.015 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: 7, replica: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -813.722521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.722521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.922521 (E_RNA) where: Base-Base interactions energy: -479.134 where: short stacking energy: -218.012 Base-Backbone interact. energy: -0.895 local terms energy: -241.892796 where: bonds (distance) C4'-P energy: -48.448 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -57.361 flat angles P-C4'-P energy: -32.773 tors. eta vs tors. theta energy: -63.144 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: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -754.587727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.587727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.987727 (E_RNA) where: Base-Base interactions energy: -433.912 where: short stacking energy: -186.966 Base-Backbone interact. energy: -1.635 local terms energy: -225.440274 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -57.094 flat angles P-C4'-P energy: -40.036 tors. eta vs tors. theta energy: -43.250 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: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -686.501202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.501202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.901202 (E_RNA) where: Base-Base interactions energy: -407.027 where: short stacking energy: -170.937 Base-Backbone interact. energy: 0.695 local terms energy: -195.568992 where: bonds (distance) C4'-P energy: -49.439 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -41.440 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -29.326 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: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -565.097182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.097182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.897182 (E_RNA) where: Base-Base interactions energy: -293.840 where: short stacking energy: -148.090 Base-Backbone interact. energy: -0.545 local terms energy: -182.512429 where: bonds (distance) C4'-P energy: -47.942 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -32.716 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: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1077.898238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.898238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.298238 (E_RNA) where: Base-Base interactions energy: -680.382 where: short stacking energy: -295.417 Base-Backbone interact. energy: -0.304 local terms energy: -303.612016 where: bonds (distance) C4'-P energy: -57.220 bonds (distance) P-C4' energy: -47.406 flat angles C4'-P-C4' energy: -59.584 flat angles P-C4'-P energy: -46.837 tors. eta vs tors. theta energy: -92.565 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: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1052.030988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.030988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.430988 (E_RNA) where: Base-Base interactions energy: -672.214 where: short stacking energy: -285.872 Base-Backbone interact. energy: -1.294 local terms energy: -284.922387 where: bonds (distance) C4'-P energy: -46.597 bonds (distance) P-C4' energy: -58.749 flat angles C4'-P-C4' energy: -63.267 flat angles P-C4'-P energy: -36.316 tors. eta vs tors. theta energy: -79.993 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: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -984.414847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.414847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.614847 (E_RNA) where: Base-Base interactions energy: -607.929 where: short stacking energy: -282.073 Base-Backbone interact. energy: -1.034 local terms energy: -283.651493 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -51.217 flat angles C4'-P-C4' energy: -59.131 flat angles P-C4'-P energy: -43.049 tors. eta vs tors. theta energy: -82.345 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: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -979.889628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.889628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.289628 (E_RNA) where: Base-Base interactions energy: -600.163 where: short stacking energy: -247.533 Base-Backbone interact. energy: -0.968 local terms energy: -285.158740 where: bonds (distance) C4'-P energy: -51.305 bonds (distance) P-C4' energy: -60.943 flat angles C4'-P-C4' energy: -59.932 flat angles P-C4'-P energy: -35.388 tors. eta vs tors. theta energy: -77.591 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: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -865.031593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.031593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.231593 (E_RNA) where: Base-Base interactions energy: -518.805 where: short stacking energy: -240.089 Base-Backbone interact. energy: 0.868 local terms energy: -255.294575 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -51.758 flat angles C4'-P-C4' energy: -52.677 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -75.520 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: 6, replica: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -893.580986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.580986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.980986 (E_RNA) where: Base-Base interactions energy: -561.211 where: short stacking energy: -250.584 Base-Backbone interact. energy: -0.254 local terms energy: -238.515857 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -51.688 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -73.433 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: 7, replica: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -822.635453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.635453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.035453 (E_RNA) where: Base-Base interactions energy: -465.572 where: short stacking energy: -198.148 Base-Backbone interact. energy: 0.170 local terms energy: -272.633861 where: bonds (distance) C4'-P energy: -52.146 bonds (distance) P-C4' energy: -59.178 flat angles C4'-P-C4' energy: -55.330 flat angles P-C4'-P energy: -40.755 tors. eta vs tors. theta energy: -65.224 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: 437 Temperature: 1.250000 Total energy: -697.628489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.628489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.628489 (E_RNA) where: Base-Base interactions energy: -413.849 where: short stacking energy: -172.732 Base-Backbone interact. energy: 1.357 local terms energy: -195.136919 where: bonds (distance) C4'-P energy: -44.149 bonds (distance) P-C4' energy: -34.919 flat angles C4'-P-C4' energy: -56.936 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -41.428 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: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -712.983107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.983107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.183107 (E_RNA) where: Base-Base interactions energy: -416.777 where: short stacking energy: -171.705 Base-Backbone interact. energy: -1.163 local terms energy: -203.243170 where: bonds (distance) C4'-P energy: -44.221 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -45.640 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: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -567.423238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.423238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.623238 (E_RNA) where: Base-Base interactions energy: -301.932 where: short stacking energy: -131.969 Base-Backbone interact. energy: 2.970 local terms energy: -176.662025 where: bonds (distance) C4'-P energy: -35.239 bonds (distance) P-C4' energy: -49.473 flat angles C4'-P-C4' energy: -42.546 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -25.746 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: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1058.317982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.317982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.517982 (E_RNA) where: Base-Base interactions energy: -671.117 where: short stacking energy: -278.061 Base-Backbone interact. energy: 0.798 local terms energy: -296.199360 where: bonds (distance) C4'-P energy: -47.127 bonds (distance) P-C4' energy: -64.548 flat angles C4'-P-C4' energy: -62.938 flat angles P-C4'-P energy: -34.378 tors. eta vs tors. theta energy: -87.208 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: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1051.258221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.258221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.658221 (E_RNA) where: Base-Base interactions energy: -655.917 where: short stacking energy: -291.288 Base-Backbone interact. energy: -0.735 local terms energy: -301.006639 where: bonds (distance) C4'-P energy: -54.216 bonds (distance) P-C4' energy: -51.130 flat angles C4'-P-C4' energy: -60.441 flat angles P-C4'-P energy: -42.472 tors. eta vs tors. theta energy: -92.748 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: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -978.466342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.466342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.866342 (E_RNA) where: Base-Base interactions energy: -604.669 where: short stacking energy: -252.976 Base-Backbone interact. energy: -1.280 local terms energy: -278.917482 where: bonds (distance) C4'-P energy: -49.994 bonds (distance) P-C4' energy: -48.619 flat angles C4'-P-C4' energy: -56.549 flat angles P-C4'-P energy: -44.226 tors. eta vs tors. theta energy: -79.529 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: 4, replica: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -946.657908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.657908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.857908 (E_RNA) where: Base-Base interactions energy: -583.835 where: short stacking energy: -244.661 Base-Backbone interact. energy: -0.417 local terms energy: -270.606023 where: bonds (distance) C4'-P energy: -50.186 bonds (distance) P-C4' energy: -57.244 flat angles C4'-P-C4' energy: -54.268 flat angles P-C4'-P energy: -38.464 tors. eta vs tors. theta energy: -70.443 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: 5, replica: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -920.388664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.388664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.588664 (E_RNA) where: Base-Base interactions energy: -563.698 where: short stacking energy: -237.841 Base-Backbone interact. energy: -0.188 local terms energy: -264.702664 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -52.913 flat angles C4'-P-C4' energy: -62.256 flat angles P-C4'-P energy: -35.450 tors. eta vs tors. theta energy: -72.321 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: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -839.082207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.082207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.482207 (E_RNA) where: Base-Base interactions energy: -502.019 where: short stacking energy: -221.404 Base-Backbone interact. energy: -0.579 local terms energy: -242.884599 where: bonds (distance) C4'-P energy: -38.015 bonds (distance) P-C4' energy: -50.447 flat angles C4'-P-C4' energy: -53.421 flat angles P-C4'-P energy: -39.869 tors. eta vs tors. theta energy: -61.132 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: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -842.728738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.728738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.728738 (E_RNA) where: Base-Base interactions energy: -506.015 where: short stacking energy: -224.565 Base-Backbone interact. energy: -0.862 local terms energy: -245.851662 where: bonds (distance) C4'-P energy: -48.833 bonds (distance) P-C4' energy: -51.257 flat angles C4'-P-C4' energy: -50.643 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -66.323 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: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -663.796979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.796979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.396979 (E_RNA) where: Base-Base interactions energy: -370.828 where: short stacking energy: -154.726 Base-Backbone interact. energy: -1.132 local terms energy: -205.437001 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -40.423 flat angles C4'-P-C4' energy: -57.295 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -34.552 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: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -739.550932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.550932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.550932 (E_RNA) where: Base-Base interactions energy: -432.862 where: short stacking energy: -184.983 Base-Backbone interact. energy: -0.328 local terms energy: -216.360261 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -50.144 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -48.387 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: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -572.397148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.397148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.797148 (E_RNA) where: Base-Base interactions energy: -303.563 where: short stacking energy: -130.127 Base-Backbone interact. energy: 2.938 local terms energy: -178.172277 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -52.848 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -22.131 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: 439 Temperature: 0.900000 Total energy: -1080.328012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.328012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.728012 (E_RNA) where: Base-Base interactions energy: -695.733 where: short stacking energy: -302.331 Base-Backbone interact. energy: -0.251 local terms energy: -290.743601 where: bonds (distance) C4'-P energy: -54.144 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -62.671 flat angles P-C4'-P energy: -40.020 tors. eta vs tors. theta energy: -85.465 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: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1040.010764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.010764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.410764 (E_RNA) where: Base-Base interactions energy: -654.241 where: short stacking energy: -295.912 Base-Backbone interact. energy: 0.136 local terms energy: -292.305542 where: bonds (distance) C4'-P energy: -52.511 bonds (distance) P-C4' energy: -56.030 flat angles C4'-P-C4' energy: -64.443 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -91.663 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: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -975.725953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.725953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.925953 (E_RNA) where: Base-Base interactions energy: -598.213 where: short stacking energy: -261.050 Base-Backbone interact. energy: -0.223 local terms energy: -285.489994 where: bonds (distance) C4'-P energy: -54.753 bonds (distance) P-C4' energy: -57.317 flat angles C4'-P-C4' energy: -57.804 flat angles P-C4'-P energy: -37.189 tors. eta vs tors. theta energy: -78.427 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: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -950.919182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.919182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.119182 (E_RNA) where: Base-Base interactions energy: -603.526 where: short stacking energy: -258.560 Base-Backbone interact. energy: -0.498 local terms energy: -255.095624 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -49.289 flat angles C4'-P-C4' energy: -53.459 flat angles P-C4'-P energy: -38.781 tors. eta vs tors. theta energy: -71.519 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: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -925.241805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.241805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.241805 (E_RNA) where: Base-Base interactions energy: -556.594 where: short stacking energy: -243.684 Base-Backbone interact. energy: -0.541 local terms energy: -278.106564 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -56.483 flat angles C4'-P-C4' energy: -61.109 flat angles P-C4'-P energy: -36.261 tors. eta vs tors. theta energy: -78.503 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: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -841.265407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.265407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.665407 (E_RNA) where: Base-Base interactions energy: -492.073 where: short stacking energy: -221.946 Base-Backbone interact. energy: -0.346 local terms energy: -255.245785 where: bonds (distance) C4'-P energy: -52.132 bonds (distance) P-C4' energy: -42.811 flat angles C4'-P-C4' energy: -58.039 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -65.938 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: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -784.556334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.556334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.756334 (E_RNA) where: Base-Base interactions energy: -465.284 where: short stacking energy: -203.792 Base-Backbone interact. energy: -1.294 local terms energy: -226.178970 where: bonds (distance) C4'-P energy: -51.709 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -56.571 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -53.379 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: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -731.187809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.187809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.587809 (E_RNA) where: Base-Base interactions energy: -420.182 where: short stacking energy: -189.768 Base-Backbone interact. energy: 0.277 local terms energy: -217.682881 where: bonds (distance) C4'-P energy: -45.884 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -47.846 flat angles P-C4'-P energy: -33.797 tors. eta vs tors. theta energy: -45.739 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: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -637.715835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.715835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.115835 (E_RNA) where: Base-Base interactions energy: -353.506 where: short stacking energy: -141.464 Base-Backbone interact. energy: -0.541 local terms energy: -208.068878 where: bonds (distance) C4'-P energy: -48.358 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -53.185 flat angles P-C4'-P energy: -34.214 tors. eta vs tors. theta energy: -30.261 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: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -580.841381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.841381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.241381 (E_RNA) where: Base-Base interactions energy: -314.138 where: short stacking energy: -139.670 Base-Backbone interact. energy: 2.653 local terms energy: -175.755916 where: bonds (distance) C4'-P energy: -42.521 bonds (distance) P-C4' energy: -45.909 flat angles C4'-P-C4' energy: -38.844 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -28.768 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: 440 Temperature: 0.900000 Total energy: -1067.733486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.733486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.933486 (E_RNA) where: Base-Base interactions energy: -678.291 where: short stacking energy: -303.088 Base-Backbone interact. energy: -0.336 local terms energy: -297.306503 where: bonds (distance) C4'-P energy: -53.012 bonds (distance) P-C4' energy: -51.643 flat angles C4'-P-C4' energy: -61.568 flat angles P-C4'-P energy: -43.867 tors. eta vs tors. theta energy: -87.216 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: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1038.647050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.647050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.047050 (E_RNA) where: Base-Base interactions energy: -659.225 where: short stacking energy: -282.938 Base-Backbone interact. energy: -0.069 local terms energy: -285.753164 where: bonds (distance) C4'-P energy: -49.446 bonds (distance) P-C4' energy: -52.472 flat angles C4'-P-C4' energy: -60.050 flat angles P-C4'-P energy: -41.249 tors. eta vs tors. theta energy: -82.535 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: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -966.586788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.586788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.986788 (E_RNA) where: Base-Base interactions energy: -613.738 where: short stacking energy: -266.105 Base-Backbone interact. energy: -0.312 local terms energy: -258.937069 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -46.271 flat angles C4'-P-C4' energy: -58.501 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -73.293 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: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -956.157645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.157645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.557645 (E_RNA) where: Base-Base interactions energy: -581.335 where: short stacking energy: -251.406 Base-Backbone interact. energy: -0.412 local terms energy: -280.810967 where: bonds (distance) C4'-P energy: -49.304 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -61.941 flat angles P-C4'-P energy: -45.306 tors. eta vs tors. theta energy: -75.881 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: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -937.704983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.704983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.104983 (E_RNA) where: Base-Base interactions energy: -590.266 where: short stacking energy: -248.263 Base-Backbone interact. energy: 0.809 local terms energy: -254.647963 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -37.521 flat angles C4'-P-C4' energy: -59.918 flat angles P-C4'-P energy: -37.841 tors. eta vs tors. theta energy: -78.644 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: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -827.229261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.229261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.629261 (E_RNA) where: Base-Base interactions energy: -485.620 where: short stacking energy: -208.368 Base-Backbone interact. energy: -1.418 local terms energy: -246.590847 where: bonds (distance) C4'-P energy: -56.135 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -57.402 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -60.005 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: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -827.522849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.522849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.722849 (E_RNA) where: Base-Base interactions energy: -479.185 where: short stacking energy: -212.946 Base-Backbone interact. energy: -0.433 local terms energy: -256.105364 where: bonds (distance) C4'-P energy: -47.330 bonds (distance) P-C4' energy: -50.174 flat angles C4'-P-C4' energy: -53.065 flat angles P-C4'-P energy: -37.031 tors. eta vs tors. theta energy: -68.506 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: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -738.788190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.788190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.188190 (E_RNA) where: Base-Base interactions energy: -427.512 where: short stacking energy: -208.029 Base-Backbone interact. energy: -0.522 local terms energy: -217.154101 where: bonds (distance) C4'-P energy: -42.711 bonds (distance) P-C4' energy: -34.250 flat angles C4'-P-C4' energy: -59.247 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -48.684 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: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -597.967767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.967767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.167767 (E_RNA) where: Base-Base interactions energy: -315.055 where: short stacking energy: -143.748 Base-Backbone interact. energy: -1.490 local terms energy: -198.622324 where: bonds (distance) C4'-P energy: -54.708 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -48.299 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -27.073 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: 10, replica: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -582.196941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.196941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.196941 (E_RNA) where: Base-Base interactions energy: -317.818 where: short stacking energy: -150.515 Base-Backbone interact. energy: 2.039 local terms energy: -176.417594 where: bonds (distance) C4'-P energy: -43.015 bonds (distance) P-C4' energy: -52.011 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -21.232 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: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1068.586784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.586784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.986784 (E_RNA) where: Base-Base interactions energy: -680.846 where: short stacking energy: -291.478 Base-Backbone interact. energy: -1.361 local terms energy: -292.779596 where: bonds (distance) C4'-P energy: -51.440 bonds (distance) P-C4' energy: -54.125 flat angles C4'-P-C4' energy: -56.715 flat angles P-C4'-P energy: -42.111 tors. eta vs tors. theta energy: -88.389 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: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1037.172228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.172228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.172228 (E_RNA) where: Base-Base interactions energy: -647.609 where: short stacking energy: -285.189 Base-Backbone interact. energy: -2.044 local terms energy: -297.519684 where: bonds (distance) C4'-P energy: -49.967 bonds (distance) P-C4' energy: -49.431 flat angles C4'-P-C4' energy: -63.954 flat angles P-C4'-P energy: -49.282 tors. eta vs tors. theta energy: -84.886 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: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -983.987543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.987543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.387543 (E_RNA) where: Base-Base interactions energy: -613.510 where: short stacking energy: -258.349 Base-Backbone interact. energy: -1.374 local terms energy: -275.504215 where: bonds (distance) C4'-P energy: -53.898 bonds (distance) P-C4' energy: -59.020 flat angles C4'-P-C4' energy: -56.983 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -70.688 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: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -917.560962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.560962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.960962 (E_RNA) where: Base-Base interactions energy: -558.373 where: short stacking energy: -232.637 Base-Backbone interact. energy: 2.395 local terms energy: -267.983470 where: bonds (distance) C4'-P energy: -48.417 bonds (distance) P-C4' energy: -55.731 flat angles C4'-P-C4' energy: -62.886 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -66.143 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: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -935.492057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.492057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.892057 (E_RNA) where: Base-Base interactions energy: -579.089 where: short stacking energy: -248.367 Base-Backbone interact. energy: -0.897 local terms energy: -261.906957 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -51.288 flat angles C4'-P-C4' energy: -52.277 flat angles P-C4'-P energy: -42.977 tors. eta vs tors. theta energy: -69.897 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: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -857.639590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.639590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.839590 (E_RNA) where: Base-Base interactions energy: -539.289 where: short stacking energy: -214.126 Base-Backbone interact. energy: -0.972 local terms energy: -225.577926 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -52.516 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -35.274 tors. eta vs tors. theta energy: -60.223 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: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -769.812439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.812439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.212439 (E_RNA) where: Base-Base interactions energy: -449.418 where: short stacking energy: -198.167 Base-Backbone interact. energy: -0.870 local terms energy: -225.924536 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -45.113 flat angles C4'-P-C4' energy: -51.752 flat angles P-C4'-P energy: -41.780 tors. eta vs tors. theta energy: -51.491 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: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -744.196846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.196846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.396846 (E_RNA) where: Base-Base interactions energy: -435.631 where: short stacking energy: -186.109 Base-Backbone interact. energy: 0.932 local terms energy: -217.698014 where: bonds (distance) C4'-P energy: -40.521 bonds (distance) P-C4' energy: -45.728 flat angles C4'-P-C4' energy: -51.234 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -50.234 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: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -584.692940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.692940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.692940 (E_RNA) where: Base-Base interactions energy: -313.236 where: short stacking energy: -126.248 Base-Backbone interact. energy: -1.005 local terms energy: -189.452598 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -55.026 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -23.185 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: 10, replica: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -562.510291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.510291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.510291 (E_RNA) where: Base-Base interactions energy: -301.336 where: short stacking energy: -137.204 Base-Backbone interact. energy: 1.147 local terms energy: -172.321355 where: bonds (distance) C4'-P energy: -45.589 bonds (distance) P-C4' energy: -50.460 flat angles C4'-P-C4' energy: -37.082 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -21.619 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: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1059.909388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.909388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.309388 (E_RNA) where: Base-Base interactions energy: -663.129 where: short stacking energy: -280.447 Base-Backbone interact. energy: -1.309 local terms energy: -301.871200 where: bonds (distance) C4'-P energy: -48.074 bonds (distance) P-C4' energy: -58.191 flat angles C4'-P-C4' energy: -61.302 flat angles P-C4'-P energy: -39.015 tors. eta vs tors. theta energy: -95.289 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: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1044.699469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.699469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.099469 (E_RNA) where: Base-Base interactions energy: -650.380 where: short stacking energy: -285.370 Base-Backbone interact. energy: -0.511 local terms energy: -300.208318 where: bonds (distance) C4'-P energy: -53.645 bonds (distance) P-C4' energy: -58.805 flat angles C4'-P-C4' energy: -61.776 flat angles P-C4'-P energy: -41.334 tors. eta vs tors. theta energy: -84.648 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: 3, replica: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -978.342581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.342581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.742581 (E_RNA) where: Base-Base interactions energy: -605.318 where: short stacking energy: -257.777 Base-Backbone interact. energy: -0.831 local terms energy: -278.593072 where: bonds (distance) C4'-P energy: -49.316 bonds (distance) P-C4' energy: -56.860 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -85.449 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: 4, replica: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -946.046558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.046558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.046558 (E_RNA) where: Base-Base interactions energy: -579.045 where: short stacking energy: -243.605 Base-Backbone interact. energy: -1.335 local terms energy: -275.666623 where: bonds (distance) C4'-P energy: -60.241 bonds (distance) P-C4' energy: -56.673 flat angles C4'-P-C4' energy: -56.889 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -69.248 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: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -941.675479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.675479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.875479 (E_RNA) where: Base-Base interactions energy: -572.566 where: short stacking energy: -244.635 Base-Backbone interact. energy: -1.154 local terms energy: -276.155638 where: bonds (distance) C4'-P energy: -53.942 bonds (distance) P-C4' energy: -50.253 flat angles C4'-P-C4' energy: -58.409 flat angles P-C4'-P energy: -36.983 tors. eta vs tors. theta energy: -76.569 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: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -857.908584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.908584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.108584 (E_RNA) where: Base-Base interactions energy: -501.170 where: short stacking energy: -214.869 Base-Backbone interact. energy: -1.324 local terms energy: -263.614842 where: bonds (distance) C4'-P energy: -46.358 bonds (distance) P-C4' energy: -47.118 flat angles C4'-P-C4' energy: -57.124 flat angles P-C4'-P energy: -44.230 tors. eta vs tors. theta energy: -68.784 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: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -802.944107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.944107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.344107 (E_RNA) where: Base-Base interactions energy: -494.622 where: short stacking energy: -216.647 Base-Backbone interact. energy: -0.391 local terms energy: -214.331135 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -49.802 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -36.971 tors. eta vs tors. theta energy: -54.901 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: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -745.293122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.293122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.293122 (E_RNA) where: Base-Base interactions energy: -428.955 where: short stacking energy: -190.819 Base-Backbone interact. energy: -0.309 local terms energy: -226.029112 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -55.782 flat angles C4'-P-C4' energy: -54.608 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -44.699 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: 442 Temperature: 1.300000 Total energy: -584.189746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.189746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.389746 (E_RNA) where: Base-Base interactions energy: -325.162 where: short stacking energy: -133.954 Base-Backbone interact. energy: 5.999 local terms energy: -173.226608 where: bonds (distance) C4'-P energy: -37.456 bonds (distance) P-C4' energy: -52.389 flat angles C4'-P-C4' energy: -42.398 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -22.292 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: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -576.822699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.822699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.222699 (E_RNA) where: Base-Base interactions energy: -308.567 where: short stacking energy: -134.037 Base-Backbone interact. energy: 0.460 local terms energy: -175.116095 where: bonds (distance) C4'-P energy: -48.452 bonds (distance) P-C4' energy: -51.799 flat angles C4'-P-C4' energy: -43.037 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -18.049 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: 443 Temperature: 0.900000 Total energy: -1078.828875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.828875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.228875 (E_RNA) where: Base-Base interactions energy: -673.028 where: short stacking energy: -302.319 Base-Backbone interact. energy: -1.028 local terms energy: -311.173460 where: bonds (distance) C4'-P energy: -57.447 bonds (distance) P-C4' energy: -53.104 flat angles C4'-P-C4' energy: -62.861 flat angles P-C4'-P energy: -43.379 tors. eta vs tors. theta energy: -94.382 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: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1053.736005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.736005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.136005 (E_RNA) where: Base-Base interactions energy: -658.232 where: short stacking energy: -290.286 Base-Backbone interact. energy: -1.773 local terms energy: -300.131338 where: bonds (distance) C4'-P energy: -54.347 bonds (distance) P-C4' energy: -46.661 flat angles C4'-P-C4' energy: -61.245 flat angles P-C4'-P energy: -45.768 tors. eta vs tors. theta energy: -92.111 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: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -987.805726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.805726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.005726 (E_RNA) where: Base-Base interactions energy: -620.436 where: short stacking energy: -271.211 Base-Backbone interact. energy: -1.032 local terms energy: -274.537384 where: bonds (distance) C4'-P energy: -54.338 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -55.334 flat angles P-C4'-P energy: -38.319 tors. eta vs tors. theta energy: -78.689 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: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -928.804428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.804428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.204428 (E_RNA) where: Base-Base interactions energy: -557.512 where: short stacking energy: -236.329 Base-Backbone interact. energy: 0.148 local terms energy: -277.840184 where: bonds (distance) C4'-P energy: -61.518 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -52.110 flat angles P-C4'-P energy: -45.385 tors. eta vs tors. theta energy: -67.951 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: 5, replica: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -908.402117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.402117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.802117 (E_RNA) where: Base-Base interactions energy: -572.023 where: short stacking energy: -234.612 Base-Backbone interact. energy: -1.175 local terms energy: -241.604655 where: bonds (distance) C4'-P energy: -42.189 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -58.800 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -62.637 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: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -819.228828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.228828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.428828 (E_RNA) where: Base-Base interactions energy: -477.470 where: short stacking energy: -212.322 Base-Backbone interact. energy: -0.752 local terms energy: -249.206599 where: bonds (distance) C4'-P energy: -46.852 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -53.950 flat angles P-C4'-P energy: -38.244 tors. eta vs tors. theta energy: -63.208 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: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -859.449587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.449587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.049587 (E_RNA) where: Base-Base interactions energy: -532.559 where: short stacking energy: -229.913 Base-Backbone interact. energy: -1.048 local terms energy: -239.442350 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -54.316 flat angles C4'-P-C4' energy: -53.864 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -65.708 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: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -732.635922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.635922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.635922 (E_RNA) where: Base-Base interactions energy: -405.903 where: short stacking energy: -170.076 Base-Backbone interact. energy: -0.396 local terms energy: -236.336941 where: bonds (distance) C4'-P energy: -55.945 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -52.769 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -51.262 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: 443 Temperature: 1.300000 Total energy: -580.647517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.647517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.047517 (E_RNA) where: Base-Base interactions energy: -308.030 where: short stacking energy: -128.505 Base-Backbone interact. energy: -0.711 local terms energy: -178.306442 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -49.141 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -19.790 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: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -577.868687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.868687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.868687 (E_RNA) where: Base-Base interactions energy: -294.299 where: short stacking energy: -116.457 Base-Backbone interact. energy: 1.907 local terms energy: -195.476926 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -58.140 flat angles C4'-P-C4' energy: -41.810 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -24.261 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: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1072.179685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.179685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.179685 (E_RNA) where: Base-Base interactions energy: -667.075 where: short stacking energy: -295.228 Base-Backbone interact. energy: 0.415 local terms energy: -315.519116 where: bonds (distance) C4'-P energy: -59.629 bonds (distance) P-C4' energy: -56.901 flat angles C4'-P-C4' energy: -63.136 flat angles P-C4'-P energy: -43.171 tors. eta vs tors. theta energy: -92.682 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: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1044.494757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.494757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.694757 (E_RNA) where: Base-Base interactions energy: -640.071 where: short stacking energy: -281.978 Base-Backbone interact. energy: 1.783 local terms energy: -314.406983 where: bonds (distance) C4'-P energy: -55.626 bonds (distance) P-C4' energy: -54.327 flat angles C4'-P-C4' energy: -63.339 flat angles P-C4'-P energy: -50.042 tors. eta vs tors. theta energy: -91.074 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: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -988.481200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.481200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.681200 (E_RNA) where: Base-Base interactions energy: -605.384 where: short stacking energy: -248.982 Base-Backbone interact. energy: -1.267 local terms energy: -290.030417 where: bonds (distance) C4'-P energy: -56.252 bonds (distance) P-C4' energy: -49.588 flat angles C4'-P-C4' energy: -60.885 flat angles P-C4'-P energy: -49.428 tors. eta vs tors. theta energy: -73.878 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: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -933.822016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.822016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.022016 (E_RNA) where: Base-Base interactions energy: -579.478 where: short stacking energy: -234.774 Base-Backbone interact. energy: -0.439 local terms energy: -262.104057 where: bonds (distance) C4'-P energy: -48.992 bonds (distance) P-C4' energy: -55.298 flat angles C4'-P-C4' energy: -55.813 flat angles P-C4'-P energy: -40.925 tors. eta vs tors. theta energy: -61.077 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: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -911.815834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.815834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.215834 (E_RNA) where: Base-Base interactions energy: -551.186 where: short stacking energy: -234.902 Base-Backbone interact. energy: -0.263 local terms energy: -266.767036 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -61.211 flat angles C4'-P-C4' energy: -58.954 flat angles P-C4'-P energy: -41.004 tors. eta vs tors. theta energy: -71.625 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: 6, replica: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -793.970356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.970356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.170356 (E_RNA) where: Base-Base interactions energy: -471.392 where: short stacking energy: -209.112 Base-Backbone interact. energy: 1.086 local terms energy: -231.865158 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -58.542 flat angles P-C4'-P energy: -36.217 tors. eta vs tors. theta energy: -60.943 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: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -833.003277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.003277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.003277 (E_RNA) where: Base-Base interactions energy: -509.791 where: short stacking energy: -211.903 Base-Backbone interact. energy: -1.219 local terms energy: -231.993508 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -39.538 flat angles C4'-P-C4' energy: -55.162 flat angles P-C4'-P energy: -36.193 tors. eta vs tors. theta energy: -58.263 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: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -721.534880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.534880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.534880 (E_RNA) where: Base-Base interactions energy: -413.193 where: short stacking energy: -173.799 Base-Backbone interact. energy: -1.607 local terms energy: -216.735301 where: bonds (distance) C4'-P energy: -57.589 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -41.733 flat angles P-C4'-P energy: -37.547 tors. eta vs tors. theta energy: -46.444 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: 444 Temperature: 1.300000 Total energy: -563.095573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.095573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.495573 (E_RNA) where: Base-Base interactions energy: -271.339 where: short stacking energy: -110.441 Base-Backbone interact. energy: 0.964 local terms energy: -199.120182 where: bonds (distance) C4'-P energy: -52.822 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -51.843 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -20.746 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: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -588.209811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.209811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.609811 (E_RNA) where: Base-Base interactions energy: -311.005 where: short stacking energy: -143.526 Base-Backbone interact. energy: -0.790 local terms energy: -191.814972 where: bonds (distance) C4'-P energy: -49.910 bonds (distance) P-C4' energy: -48.792 flat angles C4'-P-C4' energy: -45.676 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -22.842 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: 1, replica: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1067.247053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.247053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.647053 (E_RNA) where: Base-Base interactions energy: -665.569 where: short stacking energy: -287.610 Base-Backbone interact. energy: -1.071 local terms energy: -307.006846 where: bonds (distance) C4'-P energy: -55.525 bonds (distance) P-C4' energy: -55.473 flat angles C4'-P-C4' energy: -62.700 flat angles P-C4'-P energy: -45.697 tors. eta vs tors. theta energy: -87.611 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: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1033.091739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.091739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.291739 (E_RNA) where: Base-Base interactions energy: -650.032 where: short stacking energy: -280.513 Base-Backbone interact. energy: 0.087 local terms energy: -291.346707 where: bonds (distance) C4'-P energy: -54.530 bonds (distance) P-C4' energy: -49.796 flat angles C4'-P-C4' energy: -56.168 flat angles P-C4'-P energy: -41.661 tors. eta vs tors. theta energy: -89.193 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: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -996.827462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.827462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.027462 (E_RNA) where: Base-Base interactions energy: -617.744 where: short stacking energy: -280.416 Base-Backbone interact. energy: -2.534 local terms energy: -284.750248 where: bonds (distance) C4'-P energy: -53.959 bonds (distance) P-C4' energy: -53.285 flat angles C4'-P-C4' energy: -56.274 flat angles P-C4'-P energy: -41.958 tors. eta vs tors. theta energy: -79.274 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: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -956.156322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.156322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.956322 (E_RNA) where: Base-Base interactions energy: -597.007 where: short stacking energy: -249.988 Base-Backbone interact. energy: -1.610 local terms energy: -269.339273 where: bonds (distance) C4'-P energy: -48.393 bonds (distance) P-C4' energy: -49.311 flat angles C4'-P-C4' energy: -62.901 flat angles P-C4'-P energy: -36.690 tors. eta vs tors. theta energy: -72.044 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: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -933.047729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.047729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.847729 (E_RNA) where: Base-Base interactions energy: -594.340 where: short stacking energy: -254.970 Base-Backbone interact. energy: 1.398 local terms energy: -251.906004 where: bonds (distance) C4'-P energy: -51.660 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -63.094 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -69.922 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: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -843.361291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.361291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.561291 (E_RNA) where: Base-Base interactions energy: -499.444 where: short stacking energy: -211.525 Base-Backbone interact. energy: -0.725 local terms energy: -251.392702 where: bonds (distance) C4'-P energy: -51.951 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -54.621 flat angles P-C4'-P energy: -38.590 tors. eta vs tors. theta energy: -61.501 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: 7, replica: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -791.762627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.762627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.962627 (E_RNA) where: Base-Base interactions energy: -452.238 where: short stacking energy: -193.575 Base-Backbone interact. energy: 0.119 local terms energy: -247.843582 where: bonds (distance) C4'-P energy: -59.294 bonds (distance) P-C4' energy: -47.958 flat angles C4'-P-C4' energy: -55.878 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -48.360 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: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -720.373679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.373679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.773679 (E_RNA) where: Base-Base interactions energy: -419.785 where: short stacking energy: -172.145 Base-Backbone interact. energy: -1.317 local terms energy: -205.671371 where: bonds (distance) C4'-P energy: -50.302 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -47.890 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -42.317 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: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -596.095412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.095412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.495412 (E_RNA) where: Base-Base interactions energy: -322.837 where: short stacking energy: -152.267 Base-Backbone interact. energy: -2.253 local terms energy: -186.405261 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -48.805 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -25.711 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: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -610.244809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.244809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.444809 (E_RNA) where: Base-Base interactions energy: -327.982 where: short stacking energy: -149.813 Base-Backbone interact. energy: -0.497 local terms energy: -189.966337 where: bonds (distance) C4'-P energy: -49.992 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -46.547 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -36.845 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: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1052.388546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.388546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.588546 (E_RNA) where: Base-Base interactions energy: -652.718 where: short stacking energy: -285.724 Base-Backbone interact. energy: -0.778 local terms energy: -307.092559 where: bonds (distance) C4'-P energy: -52.189 bonds (distance) P-C4' energy: -58.925 flat angles C4'-P-C4' energy: -63.491 flat angles P-C4'-P energy: -41.106 tors. eta vs tors. theta energy: -91.382 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: 2, replica: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1068.213651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.213651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.613651 (E_RNA) where: Base-Base interactions energy: -671.093 where: short stacking energy: -298.424 Base-Backbone interact. energy: -1.243 local terms energy: -302.277774 where: bonds (distance) C4'-P energy: -57.039 bonds (distance) P-C4' energy: -58.203 flat angles C4'-P-C4' energy: -64.134 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -90.393 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: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -987.641483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.641483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.041483 (E_RNA) where: Base-Base interactions energy: -612.445 where: short stacking energy: -272.811 Base-Backbone interact. energy: -1.792 local terms energy: -279.804107 where: bonds (distance) C4'-P energy: -47.230 bonds (distance) P-C4' energy: -48.697 flat angles C4'-P-C4' energy: -57.970 flat angles P-C4'-P energy: -44.289 tors. eta vs tors. theta energy: -81.619 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: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -952.670851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.670851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.070851 (E_RNA) where: Base-Base interactions energy: -583.616 where: short stacking energy: -238.802 Base-Backbone interact. energy: -0.409 local terms energy: -275.045209 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -47.248 flat angles C4'-P-C4' energy: -61.414 flat angles P-C4'-P energy: -40.937 tors. eta vs tors. theta energy: -77.499 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: 5, replica: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -951.833587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.833587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.233587 (E_RNA) where: Base-Base interactions energy: -593.939 where: short stacking energy: -256.991 Base-Backbone interact. energy: -0.621 local terms energy: -263.673104 where: bonds (distance) C4'-P energy: -51.873 bonds (distance) P-C4' energy: -37.981 flat angles C4'-P-C4' energy: -61.217 flat angles P-C4'-P energy: -36.026 tors. eta vs tors. theta energy: -76.576 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: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -841.112602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.112602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.512602 (E_RNA) where: Base-Base interactions energy: -487.775 where: short stacking energy: -218.091 Base-Backbone interact. energy: 0.487 local terms energy: -260.224078 where: bonds (distance) C4'-P energy: -49.422 bonds (distance) P-C4' energy: -54.205 flat angles C4'-P-C4' energy: -53.988 flat angles P-C4'-P energy: -36.147 tors. eta vs tors. theta energy: -66.462 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: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -796.912350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.912350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.112350 (E_RNA) where: Base-Base interactions energy: -472.194 where: short stacking energy: -209.167 Base-Backbone interact. energy: -1.362 local terms energy: -231.556528 where: bonds (distance) C4'-P energy: -48.410 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -49.640 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: -53.334 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: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -694.517523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.517523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.517523 (E_RNA) where: Base-Base interactions energy: -391.483 where: short stacking energy: -189.983 Base-Backbone interact. energy: 0.633 local terms energy: -213.667711 where: bonds (distance) C4'-P energy: -50.414 bonds (distance) P-C4' energy: -43.755 flat angles C4'-P-C4' energy: -52.430 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -42.911 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: 446 Temperature: 1.300000 Total energy: -636.187179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.187179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.387179 (E_RNA) where: Base-Base interactions energy: -345.222 where: short stacking energy: -165.068 Base-Backbone interact. energy: -0.303 local terms energy: -198.861977 where: bonds (distance) C4'-P energy: -45.648 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -50.181 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -39.599 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: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -536.332813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.332813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.332813 (E_RNA) where: Base-Base interactions energy: -300.943 where: short stacking energy: -123.492 Base-Backbone interact. energy: -1.021 local terms energy: -153.369531 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -14.620 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: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1054.032566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.032566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.832566 (E_RNA) where: Base-Base interactions energy: -656.186 where: short stacking energy: -274.921 Base-Backbone interact. energy: -0.646 local terms energy: -309.000306 where: bonds (distance) C4'-P energy: -56.395 bonds (distance) P-C4' energy: -53.178 flat angles C4'-P-C4' energy: -63.579 flat angles P-C4'-P energy: -45.099 tors. eta vs tors. theta energy: -90.750 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: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1045.961441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.961441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.161441 (E_RNA) where: Base-Base interactions energy: -649.864 where: short stacking energy: -281.093 Base-Backbone interact. energy: -0.434 local terms energy: -303.863290 where: bonds (distance) C4'-P energy: -55.369 bonds (distance) P-C4' energy: -56.127 flat angles C4'-P-C4' energy: -63.649 flat angles P-C4'-P energy: -41.326 tors. eta vs tors. theta energy: -87.391 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: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -988.649894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.649894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.849894 (E_RNA) where: Base-Base interactions energy: -601.484 where: short stacking energy: -253.568 Base-Backbone interact. energy: -1.402 local terms energy: -293.963226 where: bonds (distance) C4'-P energy: -58.791 bonds (distance) P-C4' energy: -57.651 flat angles C4'-P-C4' energy: -60.286 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -80.500 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: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -967.199471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.199471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.399471 (E_RNA) where: Base-Base interactions energy: -591.524 where: short stacking energy: -252.816 Base-Backbone interact. energy: -1.504 local terms energy: -282.371693 where: bonds (distance) C4'-P energy: -57.291 bonds (distance) P-C4' energy: -55.778 flat angles C4'-P-C4' energy: -59.201 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -76.739 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: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -952.191384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.191384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.591384 (E_RNA) where: Base-Base interactions energy: -583.743 where: short stacking energy: -254.340 Base-Backbone interact. energy: -0.788 local terms energy: -274.060696 where: bonds (distance) C4'-P energy: -47.956 bonds (distance) P-C4' energy: -53.287 flat angles C4'-P-C4' energy: -52.830 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -83.769 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: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -850.388689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.388689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.588689 (E_RNA) where: Base-Base interactions energy: -515.112 where: short stacking energy: -208.520 Base-Backbone interact. energy: -1.128 local terms energy: -242.348738 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -45.410 flat angles P-C4'-P energy: -38.915 tors. eta vs tors. theta energy: -65.794 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: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -773.533294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.533294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.533294 (E_RNA) where: Base-Base interactions energy: -459.608 where: short stacking energy: -212.309 Base-Backbone interact. energy: -0.854 local terms energy: -223.071183 where: bonds (distance) C4'-P energy: -32.422 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -54.591 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -57.561 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: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -722.868835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.868835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.268835 (E_RNA) where: Base-Base interactions energy: -414.399 where: short stacking energy: -170.610 Base-Backbone interact. energy: -0.220 local terms energy: -214.649148 where: bonds (distance) C4'-P energy: -49.065 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -54.863 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -43.183 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: 447 Temperature: 1.300000 Total energy: -596.940275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.940275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.340275 (E_RNA) where: Base-Base interactions energy: -306.604 where: short stacking energy: -143.342 Base-Backbone interact. energy: 0.666 local terms energy: -197.402011 where: bonds (distance) C4'-P energy: -50.596 bonds (distance) P-C4' energy: -52.546 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -26.502 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: 447 Temperature: 1.350000 Total energy: -541.235416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.235416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.835416 (E_RNA) where: Base-Base interactions energy: -282.743 where: short stacking energy: -121.657 Base-Backbone interact. energy: 0.105 local terms energy: -172.197992 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -50.219 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -3.428 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: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1072.985840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.985840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.385840 (E_RNA) where: Base-Base interactions energy: -672.280 where: short stacking energy: -298.528 Base-Backbone interact. energy: -1.147 local terms energy: -305.958781 where: bonds (distance) C4'-P energy: -50.351 bonds (distance) P-C4' energy: -60.072 flat angles C4'-P-C4' energy: -57.331 flat angles P-C4'-P energy: -44.322 tors. eta vs tors. theta energy: -93.883 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: 2, replica: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1058.668350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.668350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.068350 (E_RNA) where: Base-Base interactions energy: -671.074 where: short stacking energy: -281.781 Base-Backbone interact. energy: -1.238 local terms energy: -292.756186 where: bonds (distance) C4'-P energy: -48.014 bonds (distance) P-C4' energy: -54.401 flat angles C4'-P-C4' energy: -59.190 flat angles P-C4'-P energy: -40.849 tors. eta vs tors. theta energy: -90.302 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: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -995.399527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.399527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.799527 (E_RNA) where: Base-Base interactions energy: -618.531 where: short stacking energy: -260.967 Base-Backbone interact. energy: -0.686 local terms energy: -282.582359 where: bonds (distance) C4'-P energy: -52.261 bonds (distance) P-C4' energy: -50.761 flat angles C4'-P-C4' energy: -58.784 flat angles P-C4'-P energy: -43.570 tors. eta vs tors. theta energy: -77.207 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: 4, replica: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -959.851846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.851846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.251846 (E_RNA) where: Base-Base interactions energy: -604.315 where: short stacking energy: -255.171 Base-Backbone interact. energy: -0.782 local terms energy: -261.154660 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -42.388 flat angles C4'-P-C4' energy: -59.129 flat angles P-C4'-P energy: -39.957 tors. eta vs tors. theta energy: -74.121 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: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -972.557456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.557456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.757456 (E_RNA) where: Base-Base interactions energy: -607.481 where: short stacking energy: -267.128 Base-Backbone interact. energy: -1.035 local terms energy: -272.240967 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -49.929 flat angles C4'-P-C4' energy: -50.116 flat angles P-C4'-P energy: -42.691 tors. eta vs tors. theta energy: -85.276 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: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -835.023886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.023886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.423886 (E_RNA) where: Base-Base interactions energy: -500.163 where: short stacking energy: -219.751 Base-Backbone interact. energy: -1.457 local terms energy: -239.804361 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -61.552 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -60.224 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: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -782.463639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.463639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.863639 (E_RNA) where: Base-Base interactions energy: -453.846 where: short stacking energy: -217.638 Base-Backbone interact. energy: -0.722 local terms energy: -234.294994 where: bonds (distance) C4'-P energy: -49.064 bonds (distance) P-C4' energy: -51.662 flat angles C4'-P-C4' energy: -52.498 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -47.572 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: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -773.972963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.972963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.172963 (E_RNA) where: Base-Base interactions energy: -442.623 where: short stacking energy: -219.049 Base-Backbone interact. energy: -0.686 local terms energy: -238.864534 where: bonds (distance) C4'-P energy: -45.663 bonds (distance) P-C4' energy: -50.720 flat angles C4'-P-C4' energy: -58.356 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -63.849 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: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -594.763762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.763762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.763762 (E_RNA) where: Base-Base interactions energy: -328.924 where: short stacking energy: -159.639 Base-Backbone interact. energy: -2.217 local terms energy: -173.623201 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -42.124 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -31.020 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: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -624.434118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.434118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.634118 (E_RNA) where: Base-Base interactions energy: -348.524 where: short stacking energy: -151.973 Base-Backbone interact. energy: 0.105 local terms energy: -184.215969 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -48.956 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -31.730 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: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1059.710011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.710011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.910011 (E_RNA) where: Base-Base interactions energy: -658.728 where: short stacking energy: -286.249 Base-Backbone interact. energy: -1.044 local terms energy: -308.137687 where: bonds (distance) C4'-P energy: -52.486 bonds (distance) P-C4' energy: -57.331 flat angles C4'-P-C4' energy: -67.408 flat angles P-C4'-P energy: -40.950 tors. eta vs tors. theta energy: -89.962 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: 2, replica: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1040.533130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.533130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.933131 (E_RNA) where: Base-Base interactions energy: -644.928 where: short stacking energy: -292.064 Base-Backbone interact. energy: -1.545 local terms energy: -300.460228 where: bonds (distance) C4'-P energy: -50.279 bonds (distance) P-C4' energy: -55.521 flat angles C4'-P-C4' energy: -61.320 flat angles P-C4'-P energy: -40.365 tors. eta vs tors. theta energy: -92.976 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: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -976.925456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.925456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.125456 (E_RNA) where: Base-Base interactions energy: -606.687 where: short stacking energy: -261.294 Base-Backbone interact. energy: -0.515 local terms energy: -277.922878 where: bonds (distance) C4'-P energy: -46.168 bonds (distance) P-C4' energy: -56.979 flat angles C4'-P-C4' energy: -61.455 flat angles P-C4'-P energy: -35.459 tors. eta vs tors. theta energy: -77.862 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: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -992.162822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.162822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.762822 (E_RNA) where: Base-Base interactions energy: -624.415 where: short stacking energy: -277.986 Base-Backbone interact. energy: -0.092 local terms energy: -281.255951 where: bonds (distance) C4'-P energy: -47.292 bonds (distance) P-C4' energy: -48.078 flat angles C4'-P-C4' energy: -63.980 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -87.364 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: 5, replica: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -924.126852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.126852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.526852 (E_RNA) where: Base-Base interactions energy: -562.997 where: short stacking energy: -242.774 Base-Backbone interact. energy: -0.310 local terms energy: -267.220607 where: bonds (distance) C4'-P energy: -50.685 bonds (distance) P-C4' energy: -51.903 flat angles C4'-P-C4' energy: -53.185 flat angles P-C4'-P energy: -37.493 tors. eta vs tors. theta energy: -73.954 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: 6, replica: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -849.090751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.090751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.890751 (E_RNA) where: Base-Base interactions energy: -510.566 where: short stacking energy: -228.553 Base-Backbone interact. energy: -0.243 local terms energy: -250.082645 where: bonds (distance) C4'-P energy: -46.555 bonds (distance) P-C4' energy: -60.330 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -35.729 tors. eta vs tors. theta energy: -58.076 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: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -736.009316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.009316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.409316 (E_RNA) where: Base-Base interactions energy: -426.756 where: short stacking energy: -185.479 Base-Backbone interact. energy: 0.307 local terms energy: -215.959715 where: bonds (distance) C4'-P energy: -45.254 bonds (distance) P-C4' energy: -49.452 flat angles C4'-P-C4' energy: -50.116 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -47.006 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: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -804.148950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.148950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.148950 (E_RNA) where: Base-Base interactions energy: -493.048 where: short stacking energy: -222.367 Base-Backbone interact. energy: 3.284 local terms energy: -224.384698 where: bonds (distance) C4'-P energy: -36.281 bonds (distance) P-C4' energy: -47.589 flat angles C4'-P-C4' energy: -54.008 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -66.199 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: 449 Temperature: 1.300000 Total energy: -626.466132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.466132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.666132 (E_RNA) where: Base-Base interactions energy: -349.482 where: short stacking energy: -160.395 Base-Backbone interact. energy: 0.581 local terms energy: -185.765175 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -33.425 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: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -595.481717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.481717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.481717 (E_RNA) where: Base-Base interactions energy: -306.385 where: short stacking energy: -150.804 Base-Backbone interact. energy: -0.575 local terms energy: -198.522112 where: bonds (distance) C4'-P energy: -52.678 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -38.441 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -28.646 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: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1058.351468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.351468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.551468 (E_RNA) where: Base-Base interactions energy: -674.211 where: short stacking energy: -294.168 Base-Backbone interact. energy: -1.427 local terms energy: -290.913817 where: bonds (distance) C4'-P energy: -55.404 bonds (distance) P-C4' energy: -51.545 flat angles C4'-P-C4' energy: -54.080 flat angles P-C4'-P energy: -41.043 tors. eta vs tors. theta energy: -88.843 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: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1036.650377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.650377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.050377 (E_RNA) where: Base-Base interactions energy: -652.610 where: short stacking energy: -280.021 Base-Backbone interact. energy: 0.229 local terms energy: -290.669570 where: bonds (distance) C4'-P energy: -48.989 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -66.347 flat angles P-C4'-P energy: -40.620 tors. eta vs tors. theta energy: -87.984 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: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -984.844560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.844560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.244560 (E_RNA) where: Base-Base interactions energy: -607.412 where: short stacking energy: -264.977 Base-Backbone interact. energy: -0.343 local terms energy: -283.489600 where: bonds (distance) C4'-P energy: -56.665 bonds (distance) P-C4' energy: -55.062 flat angles C4'-P-C4' energy: -58.816 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -79.311 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: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -983.010530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.010530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.210530 (E_RNA) where: Base-Base interactions energy: -613.512 where: short stacking energy: -254.079 Base-Backbone interact. energy: -0.388 local terms energy: -277.311222 where: bonds (distance) C4'-P energy: -53.230 bonds (distance) P-C4' energy: -49.474 flat angles C4'-P-C4' energy: -56.694 flat angles P-C4'-P energy: -43.288 tors. eta vs tors. theta energy: -74.626 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: 5, replica: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -929.525704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.525704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.925704 (E_RNA) where: Base-Base interactions energy: -579.229 where: short stacking energy: -244.483 Base-Backbone interact. energy: 0.340 local terms energy: -257.036792 where: bonds (distance) C4'-P energy: -44.812 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -42.669 flat angles P-C4'-P energy: -46.675 tors. eta vs tors. theta energy: -73.200 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: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -873.029805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.029805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.429805 (E_RNA) where: Base-Base interactions energy: -505.621 where: short stacking energy: -232.954 Base-Backbone interact. energy: -1.614 local terms energy: -272.194850 where: bonds (distance) C4'-P energy: -53.797 bonds (distance) P-C4' energy: -50.279 flat angles C4'-P-C4' energy: -61.589 flat angles P-C4'-P energy: -38.898 tors. eta vs tors. theta energy: -67.632 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: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -740.003940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.003940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.403940 (E_RNA) where: Base-Base interactions energy: -431.234 where: short stacking energy: -191.921 Base-Backbone interact. energy: -0.323 local terms energy: -214.846869 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -41.032 flat angles C4'-P-C4' energy: -55.988 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -47.481 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: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -770.917891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.917891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.117891 (E_RNA) where: Base-Base interactions energy: -463.126 where: short stacking energy: -194.476 Base-Backbone interact. energy: -1.174 local terms energy: -214.817678 where: bonds (distance) C4'-P energy: -47.423 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -52.025 flat angles P-C4'-P energy: -32.943 tors. eta vs tors. theta energy: -47.707 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: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -600.891197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.891197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.891197 (E_RNA) where: Base-Base interactions energy: -299.254 where: short stacking energy: -142.457 Base-Backbone interact. energy: 0.557 local terms energy: -212.194471 where: bonds (distance) C4'-P energy: -50.093 bonds (distance) P-C4' energy: -49.584 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -36.711 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: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -560.171546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.171546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.371546 (E_RNA) where: Base-Base interactions energy: -300.792 where: short stacking energy: -139.253 Base-Backbone interact. energy: -1.792 local terms energy: -174.787161 where: bonds (distance) C4'-P energy: -42.852 bonds (distance) P-C4' energy: -43.494 flat angles C4'-P-C4' energy: -38.197 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -29.051 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: 451 Temperature: 0.900000 Total energy: -1040.444700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.444700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.844700 (E_RNA) where: Base-Base interactions energy: -641.883 where: short stacking energy: -287.242 Base-Backbone interact. energy: -2.621 local terms energy: -302.341490 where: bonds (distance) C4'-P energy: -49.319 bonds (distance) P-C4' energy: -58.106 flat angles C4'-P-C4' energy: -62.242 flat angles P-C4'-P energy: -41.712 tors. eta vs tors. theta energy: -90.962 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: 2, replica: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1035.974935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.974935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.374935 (E_RNA) where: Base-Base interactions energy: -642.125 where: short stacking energy: -295.055 Base-Backbone interact. energy: -1.467 local terms energy: -298.783137 where: bonds (distance) C4'-P energy: -51.756 bonds (distance) P-C4' energy: -59.516 flat angles C4'-P-C4' energy: -57.724 flat angles P-C4'-P energy: -41.502 tors. eta vs tors. theta energy: -88.286 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: 3, replica: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -985.805722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.805722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.205722 (E_RNA) where: Base-Base interactions energy: -614.437 where: short stacking energy: -275.781 Base-Backbone interact. energy: -3.467 local terms energy: -274.301658 where: bonds (distance) C4'-P energy: -50.037 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -58.899 flat angles P-C4'-P energy: -41.928 tors. eta vs tors. theta energy: -76.542 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: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1002.869954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.869954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.069954 (E_RNA) where: Base-Base interactions energy: -619.143 where: short stacking energy: -273.119 Base-Backbone interact. energy: -1.731 local terms energy: -290.195593 where: bonds (distance) C4'-P energy: -50.025 bonds (distance) P-C4' energy: -62.568 flat angles C4'-P-C4' energy: -58.283 flat angles P-C4'-P energy: -36.986 tors. eta vs tors. theta energy: -82.333 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: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -943.601200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.601200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.601200 (E_RNA) where: Base-Base interactions energy: -602.624 where: short stacking energy: -270.483 Base-Backbone interact. energy: 0.108 local terms energy: -251.085500 where: bonds (distance) C4'-P energy: -42.456 bonds (distance) P-C4' energy: -41.675 flat angles C4'-P-C4' energy: -54.427 flat angles P-C4'-P energy: -38.524 tors. eta vs tors. theta energy: -74.004 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: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -945.860544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.860544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.060544 (E_RNA) where: Base-Base interactions energy: -571.873 where: short stacking energy: -254.344 Base-Backbone interact. energy: -0.302 local terms energy: -281.886211 where: bonds (distance) C4'-P energy: -53.452 bonds (distance) P-C4' energy: -48.611 flat angles C4'-P-C4' energy: -55.091 flat angles P-C4'-P energy: -41.744 tors. eta vs tors. theta energy: -82.988 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: 7, replica: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -773.149285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.149285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.149285 (E_RNA) where: Base-Base interactions energy: -446.822 where: short stacking energy: -193.131 Base-Backbone interact. energy: -0.596 local terms energy: -235.730437 where: bonds (distance) C4'-P energy: -47.502 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -54.178 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -59.623 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: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -740.636881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.636881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.836881 (E_RNA) where: Base-Base interactions energy: -439.123 where: short stacking energy: -189.391 Base-Backbone interact. energy: 0.227 local terms energy: -209.940406 where: bonds (distance) C4'-P energy: -48.381 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -49.992 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -43.298 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: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -565.342211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.342211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.742211 (E_RNA) where: Base-Base interactions energy: -313.219 where: short stacking energy: -123.548 Base-Backbone interact. energy: -1.083 local terms energy: -157.440350 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -50.113 flat angles C4'-P-C4' energy: -38.372 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -15.235 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: 451 Temperature: 1.350000 Total energy: -531.883699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.883699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.683699 (E_RNA) where: Base-Base interactions energy: -299.401 where: short stacking energy: -119.662 Base-Backbone interact. energy: -0.266 local terms energy: -144.016055 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -11.951 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: 1, replica: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1059.273805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.273805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.673805 (E_RNA) where: Base-Base interactions energy: -662.993 where: short stacking energy: -281.894 Base-Backbone interact. energy: 1.962 local terms energy: -304.642940 where: bonds (distance) C4'-P energy: -55.489 bonds (distance) P-C4' energy: -54.547 flat angles C4'-P-C4' energy: -61.139 flat angles P-C4'-P energy: -46.130 tors. eta vs tors. theta energy: -87.337 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: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1021.662503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.662503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.862503 (E_RNA) where: Base-Base interactions energy: -638.083 where: short stacking energy: -273.071 Base-Backbone interact. energy: 0.296 local terms energy: -292.075113 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -54.762 flat angles C4'-P-C4' energy: -64.583 flat angles P-C4'-P energy: -38.793 tors. eta vs tors. theta energy: -89.743 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: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1008.232442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.232442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.032442 (E_RNA) where: Base-Base interactions energy: -633.180 where: short stacking energy: -289.525 Base-Backbone interact. energy: -0.508 local terms energy: -286.345189 where: bonds (distance) C4'-P energy: -51.562 bonds (distance) P-C4' energy: -54.905 flat angles C4'-P-C4' energy: -64.128 flat angles P-C4'-P energy: -36.592 tors. eta vs tors. theta energy: -79.159 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: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -974.313722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.313722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.513722 (E_RNA) where: Base-Base interactions energy: -591.634 where: short stacking energy: -246.268 Base-Backbone interact. energy: -0.666 local terms energy: -290.214105 where: bonds (distance) C4'-P energy: -48.418 bonds (distance) P-C4' energy: -62.862 flat angles C4'-P-C4' energy: -63.879 flat angles P-C4'-P energy: -37.402 tors. eta vs tors. theta energy: -77.653 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: 5, replica: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -948.050709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.050709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.250709 (E_RNA) where: Base-Base interactions energy: -577.448 where: short stacking energy: -253.914 Base-Backbone interact. energy: -0.613 local terms energy: -278.189868 where: bonds (distance) C4'-P energy: -46.632 bonds (distance) P-C4' energy: -55.578 flat angles C4'-P-C4' energy: -57.947 flat angles P-C4'-P energy: -39.179 tors. eta vs tors. theta energy: -78.853 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: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -934.190266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.190266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.590266 (E_RNA) where: Base-Base interactions energy: -584.233 where: short stacking energy: -250.577 Base-Backbone interact. energy: -1.160 local terms energy: -255.197686 where: bonds (distance) C4'-P energy: -51.601 bonds (distance) P-C4' energy: -47.898 flat angles C4'-P-C4' energy: -54.764 flat angles P-C4'-P energy: -31.898 tors. eta vs tors. theta energy: -69.037 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: 7, replica: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -768.803733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.803733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.403733 (E_RNA) where: Base-Base interactions energy: -443.678 where: short stacking energy: -206.356 Base-Backbone interact. energy: 0.934 local terms energy: -239.660196 where: bonds (distance) C4'-P energy: -46.593 bonds (distance) P-C4' energy: -52.486 flat angles C4'-P-C4' energy: -53.740 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -55.238 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: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -752.038032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.038032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.838032 (E_RNA) where: Base-Base interactions energy: -441.334 where: short stacking energy: -187.361 Base-Backbone interact. energy: -0.556 local terms energy: -221.947321 where: bonds (distance) C4'-P energy: -48.006 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -48.486 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -51.806 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: 452 Temperature: 1.300000 Total energy: -632.524689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.524689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.324689 (E_RNA) where: Base-Base interactions energy: -344.609 where: short stacking energy: -161.370 Base-Backbone interact. energy: -0.665 local terms energy: -199.050857 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -52.384 flat angles C4'-P-C4' energy: -45.605 flat angles P-C4'-P energy: -29.231 tors. eta vs tors. theta energy: -34.006 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: 452 Temperature: 1.350000 Total energy: -523.961207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.961207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.761207 (E_RNA) where: Base-Base interactions energy: -260.648 where: short stacking energy: -104.959 Base-Backbone interact. energy: 0.124 local terms energy: -175.237738 where: bonds (distance) C4'-P energy: -38.627 bonds (distance) P-C4' energy: -51.132 flat angles C4'-P-C4' energy: -41.623 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -10.716 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: 1, replica: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1043.454502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.454502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.854502 (E_RNA) where: Base-Base interactions energy: -650.473 where: short stacking energy: -287.129 Base-Backbone interact. energy: -0.068 local terms energy: -299.314028 where: bonds (distance) C4'-P energy: -56.399 bonds (distance) P-C4' energy: -57.121 flat angles C4'-P-C4' energy: -56.895 flat angles P-C4'-P energy: -44.031 tors. eta vs tors. theta energy: -84.867 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: 2, replica: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1039.863536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.863536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.063536 (E_RNA) where: Base-Base interactions energy: -651.393 where: short stacking energy: -291.300 Base-Backbone interact. energy: 0.527 local terms energy: -297.197446 where: bonds (distance) C4'-P energy: -53.043 bonds (distance) P-C4' energy: -62.015 flat angles C4'-P-C4' energy: -63.418 flat angles P-C4'-P energy: -33.875 tors. eta vs tors. theta energy: -84.847 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: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1016.721080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.721080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.121080 (E_RNA) where: Base-Base interactions energy: -640.200 where: short stacking energy: -288.328 Base-Backbone interact. energy: 1.355 local terms energy: -284.276097 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -65.564 flat angles P-C4'-P energy: -40.675 tors. eta vs tors. theta energy: -85.320 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: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -963.424929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.424929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.824929 (E_RNA) where: Base-Base interactions energy: -592.940 where: short stacking energy: -264.771 Base-Backbone interact. energy: -0.257 local terms energy: -276.627960 where: bonds (distance) C4'-P energy: -53.628 bonds (distance) P-C4' energy: -39.865 flat angles C4'-P-C4' energy: -59.406 flat angles P-C4'-P energy: -38.819 tors. eta vs tors. theta energy: -84.910 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: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -942.751000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.751000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.951000 (E_RNA) where: Base-Base interactions energy: -585.748 where: short stacking energy: -260.880 Base-Backbone interact. energy: -1.428 local terms energy: -263.774439 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -53.490 flat angles C4'-P-C4' energy: -59.165 flat angles P-C4'-P energy: -37.281 tors. eta vs tors. theta energy: -73.038 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: 6, replica: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -928.695290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.695290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.895290 (E_RNA) where: Base-Base interactions energy: -584.717 where: short stacking energy: -239.992 Base-Backbone interact. energy: -2.854 local terms energy: -249.324523 where: bonds (distance) C4'-P energy: -52.098 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -49.989 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -69.791 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: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -735.639066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.639066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.839066 (E_RNA) where: Base-Base interactions energy: -416.850 where: short stacking energy: -180.779 Base-Backbone interact. energy: -0.749 local terms energy: -226.239473 where: bonds (distance) C4'-P energy: -46.412 bonds (distance) P-C4' energy: -47.155 flat angles C4'-P-C4' energy: -44.485 flat angles P-C4'-P energy: -35.979 tors. eta vs tors. theta energy: -52.208 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: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -741.087876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.087876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.487876 (E_RNA) where: Base-Base interactions energy: -426.238 where: short stacking energy: -200.939 Base-Backbone interact. energy: -0.314 local terms energy: -220.935362 where: bonds (distance) C4'-P energy: -44.480 bonds (distance) P-C4' energy: -49.272 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -36.229 tors. eta vs tors. theta energy: -57.009 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: 453 Temperature: 1.300000 Total energy: -582.717076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.717076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.717076 (E_RNA) where: Base-Base interactions energy: -303.648 where: short stacking energy: -151.222 Base-Backbone interact. energy: -0.350 local terms energy: -188.718961 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -50.113 flat angles C4'-P-C4' energy: -51.019 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -25.639 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: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -522.793284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.793284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.193284 (E_RNA) where: Base-Base interactions energy: -272.372 where: short stacking energy: -122.274 Base-Backbone interact. energy: 0.317 local terms energy: -166.138053 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -18.006 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: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1054.768971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.768971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.168971 (E_RNA) where: Base-Base interactions energy: -656.907 where: short stacking energy: -296.348 Base-Backbone interact. energy: -0.878 local terms energy: -303.384881 where: bonds (distance) C4'-P energy: -54.443 bonds (distance) P-C4' energy: -55.789 flat angles C4'-P-C4' energy: -66.172 flat angles P-C4'-P energy: -43.877 tors. eta vs tors. theta energy: -83.104 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: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1039.996746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.996746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.396746 (E_RNA) where: Base-Base interactions energy: -644.515 where: short stacking energy: -282.693 Base-Backbone interact. energy: -1.481 local terms energy: -300.401158 where: bonds (distance) C4'-P energy: -52.444 bonds (distance) P-C4' energy: -51.566 flat angles C4'-P-C4' energy: -61.821 flat angles P-C4'-P energy: -46.395 tors. eta vs tors. theta energy: -88.175 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: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1022.497690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.497690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.897690 (E_RNA) where: Base-Base interactions energy: -645.954 where: short stacking energy: -285.825 Base-Backbone interact. energy: -0.459 local terms energy: -282.485291 where: bonds (distance) C4'-P energy: -52.367 bonds (distance) P-C4' energy: -45.188 flat angles C4'-P-C4' energy: -58.543 flat angles P-C4'-P energy: -36.680 tors. eta vs tors. theta energy: -89.707 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: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -945.432532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.432532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.832532 (E_RNA) where: Base-Base interactions energy: -579.519 where: short stacking energy: -238.519 Base-Backbone interact. energy: -0.392 local terms energy: -271.921372 where: bonds (distance) C4'-P energy: -48.467 bonds (distance) P-C4' energy: -56.619 flat angles C4'-P-C4' energy: -52.327 flat angles P-C4'-P energy: -44.051 tors. eta vs tors. theta energy: -70.457 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: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -939.819115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.819115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.019115 (E_RNA) where: Base-Base interactions energy: -580.529 where: short stacking energy: -258.909 Base-Backbone interact. energy: -0.859 local terms energy: -266.631137 where: bonds (distance) C4'-P energy: -46.292 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -55.509 flat angles P-C4'-P energy: -40.815 tors. eta vs tors. theta energy: -75.875 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: 6, replica: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -921.411217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.411217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.811217 (E_RNA) where: Base-Base interactions energy: -577.525 where: short stacking energy: -250.913 Base-Backbone interact. energy: -0.306 local terms energy: -249.980521 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -52.350 flat angles C4'-P-C4' energy: -58.190 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -66.690 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: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -780.747955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.747955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.147955 (E_RNA) where: Base-Base interactions energy: -463.545 where: short stacking energy: -189.831 Base-Backbone interact. energy: 0.657 local terms energy: -224.259871 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -50.218 flat angles C4'-P-C4' energy: -40.530 flat angles P-C4'-P energy: -37.493 tors. eta vs tors. theta energy: -55.769 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: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -740.738110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.738110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.938110 (E_RNA) where: Base-Base interactions energy: -418.480 where: short stacking energy: -179.055 Base-Backbone interact. energy: -1.116 local terms energy: -229.342501 where: bonds (distance) C4'-P energy: -56.876 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -48.538 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: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -569.064664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.064664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.264664 (E_RNA) where: Base-Base interactions energy: -294.433 where: short stacking energy: -125.148 Base-Backbone interact. energy: -0.450 local terms energy: -182.381619 where: bonds (distance) C4'-P energy: -48.457 bonds (distance) P-C4' energy: -53.481 flat angles C4'-P-C4' energy: -47.895 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -14.475 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: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -516.266710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.266710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.666710 (E_RNA) where: Base-Base interactions energy: -257.953 where: short stacking energy: -95.640 Base-Backbone interact. energy: 0.162 local terms energy: -173.875550 where: bonds (distance) C4'-P energy: -49.269 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -21.814 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: 1, replica: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1054.445249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.445249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.645249 (E_RNA) where: Base-Base interactions energy: -660.728 where: short stacking energy: -300.613 Base-Backbone interact. energy: -0.053 local terms energy: -301.864061 where: bonds (distance) C4'-P energy: -53.699 bonds (distance) P-C4' energy: -59.914 flat angles C4'-P-C4' energy: -58.557 flat angles P-C4'-P energy: -41.898 tors. eta vs tors. theta energy: -87.797 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: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1024.204207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.204207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.404207 (E_RNA) where: Base-Base interactions energy: -661.854 where: short stacking energy: -291.952 Base-Backbone interact. energy: -0.319 local terms energy: -270.231098 where: bonds (distance) C4'-P energy: -48.134 bonds (distance) P-C4' energy: -52.736 flat angles C4'-P-C4' energy: -47.341 flat angles P-C4'-P energy: -38.666 tors. eta vs tors. theta energy: -83.354 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: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1023.334957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.334957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.734957 (E_RNA) where: Base-Base interactions energy: -621.711 where: short stacking energy: -274.661 Base-Backbone interact. energy: -1.094 local terms energy: -306.929898 where: bonds (distance) C4'-P energy: -61.064 bonds (distance) P-C4' energy: -60.732 flat angles C4'-P-C4' energy: -58.617 flat angles P-C4'-P energy: -38.229 tors. eta vs tors. theta energy: -88.288 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: 4, replica: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -958.748209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.748209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.148209 (E_RNA) where: Base-Base interactions energy: -590.535 where: short stacking energy: -246.771 Base-Backbone interact. energy: -0.277 local terms energy: -274.336334 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -51.954 flat angles C4'-P-C4' energy: -66.090 flat angles P-C4'-P energy: -38.218 tors. eta vs tors. theta energy: -74.343 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: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -948.883172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.883172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.283172 (E_RNA) where: Base-Base interactions energy: -599.274 where: short stacking energy: -251.250 Base-Backbone interact. energy: -0.498 local terms energy: -255.511343 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -54.411 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -78.006 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: 6, replica: 9 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -915.436275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.436275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.636275 (E_RNA) where: Base-Base interactions energy: -565.140 where: short stacking energy: -247.116 Base-Backbone interact. energy: 0.189 local terms energy: -258.684707 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -54.263 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -36.002 tors. eta vs tors. theta energy: -73.623 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: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -822.564443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.564443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.764443 (E_RNA) where: Base-Base interactions energy: -499.436 where: short stacking energy: -216.983 Base-Backbone interact. energy: 0.560 local terms energy: -231.887790 where: bonds (distance) C4'-P energy: -46.282 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -48.297 flat angles P-C4'-P energy: -36.446 tors. eta vs tors. theta energy: -54.459 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: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -731.059286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.059286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.459286 (E_RNA) where: Base-Base interactions energy: -425.126 where: short stacking energy: -174.473 Base-Backbone interact. energy: -1.851 local terms energy: -210.482635 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -44.549 flat angles C4'-P-C4' energy: -58.398 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -46.137 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: 455 Temperature: 1.300000 Total energy: -588.429858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.429858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.829858 (E_RNA) where: Base-Base interactions energy: -291.030 where: short stacking energy: -140.149 Base-Backbone interact. energy: -1.765 local terms energy: -202.035572 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -48.996 flat angles C4'-P-C4' energy: -45.642 flat angles P-C4'-P energy: -39.861 tors. eta vs tors. theta energy: -23.136 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: 455 Temperature: 1.350000 Total energy: -531.454238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.454238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.454238 (E_RNA) where: Base-Base interactions energy: -280.015 where: short stacking energy: -106.087 Base-Backbone interact. energy: -0.494 local terms energy: -160.945454 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -15.131 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: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1058.688764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.688764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.888764 (E_RNA) where: Base-Base interactions energy: -647.314 where: short stacking energy: -277.272 Base-Backbone interact. energy: -1.743 local terms energy: -317.831639 where: bonds (distance) C4'-P energy: -58.453 bonds (distance) P-C4' energy: -55.766 flat angles C4'-P-C4' energy: -65.107 flat angles P-C4'-P energy: -47.719 tors. eta vs tors. theta energy: -90.787 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: 2, replica: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1020.944067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.944067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.344067 (E_RNA) where: Base-Base interactions energy: -640.345 where: short stacking energy: -272.918 Base-Backbone interact. energy: -0.062 local terms energy: -286.937461 where: bonds (distance) C4'-P energy: -55.781 bonds (distance) P-C4' energy: -54.476 flat angles C4'-P-C4' energy: -57.250 flat angles P-C4'-P energy: -36.478 tors. eta vs tors. theta energy: -82.952 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: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1002.455412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.455412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.655412 (E_RNA) where: Base-Base interactions energy: -629.127 where: short stacking energy: -276.865 Base-Backbone interact. energy: 1.014 local terms energy: -282.542715 where: bonds (distance) C4'-P energy: -47.348 bonds (distance) P-C4' energy: -51.444 flat angles C4'-P-C4' energy: -64.560 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -85.457 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: 4, replica: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -933.217232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.217232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.417232 (E_RNA) where: Base-Base interactions energy: -565.684 where: short stacking energy: -259.474 Base-Backbone interact. energy: -0.801 local terms energy: -274.932370 where: bonds (distance) C4'-P energy: -45.155 bonds (distance) P-C4' energy: -56.902 flat angles C4'-P-C4' energy: -59.703 flat angles P-C4'-P energy: -35.876 tors. eta vs tors. theta energy: -77.297 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: 5, replica: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -921.585952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.585952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.985952 (E_RNA) where: Base-Base interactions energy: -568.968 where: short stacking energy: -253.831 Base-Backbone interact. energy: -1.381 local terms energy: -257.637552 where: bonds (distance) C4'-P energy: -50.711 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -52.492 flat angles P-C4'-P energy: -40.547 tors. eta vs tors. theta energy: -72.893 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: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -935.695528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.695528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.095528 (E_RNA) where: Base-Base interactions energy: -584.517 where: short stacking energy: -243.350 Base-Backbone interact. energy: -0.674 local terms energy: -256.904184 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -42.469 flat angles C4'-P-C4' energy: -50.184 flat angles P-C4'-P energy: -35.208 tors. eta vs tors. theta energy: -82.372 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: 7, replica: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -798.522698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.522698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.122698 (E_RNA) where: Base-Base interactions energy: -460.006 where: short stacking energy: -205.183 Base-Backbone interact. energy: 0.615 local terms energy: -252.731771 where: bonds (distance) C4'-P energy: -49.984 bonds (distance) P-C4' energy: -48.256 flat angles C4'-P-C4' energy: -56.800 flat angles P-C4'-P energy: -42.980 tors. eta vs tors. theta energy: -54.712 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: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -723.622938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.622938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.822938 (E_RNA) where: Base-Base interactions energy: -429.350 where: short stacking energy: -195.673 Base-Backbone interact. energy: 1.595 local terms energy: -204.068275 where: bonds (distance) C4'-P energy: -49.639 bonds (distance) P-C4' energy: -39.330 flat angles C4'-P-C4' energy: -38.129 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -50.715 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: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -580.002901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.002901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.802901 (E_RNA) where: Base-Base interactions energy: -305.529 where: short stacking energy: -136.793 Base-Backbone interact. energy: -2.479 local terms energy: -183.795108 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -42.393 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -33.958 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: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -572.323517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.323517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.723517 (E_RNA) where: Base-Base interactions energy: -293.258 where: short stacking energy: -122.689 Base-Backbone interact. energy: -1.672 local terms energy: -183.793531 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -49.162 flat angles C4'-P-C4' energy: -39.998 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -21.019 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: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1059.538178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.538178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.938178 (E_RNA) where: Base-Base interactions energy: -655.809 where: short stacking energy: -285.747 Base-Backbone interact. energy: -1.105 local terms energy: -309.023890 where: bonds (distance) C4'-P energy: -59.279 bonds (distance) P-C4' energy: -55.860 flat angles C4'-P-C4' energy: -65.572 flat angles P-C4'-P energy: -40.291 tors. eta vs tors. theta energy: -88.021 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: 2, replica: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1023.276593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.276593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.276593 (E_RNA) where: Base-Base interactions energy: -642.983 where: short stacking energy: -282.913 Base-Backbone interact. energy: -1.067 local terms energy: -289.226749 where: bonds (distance) C4'-P energy: -59.847 bonds (distance) P-C4' energy: -51.941 flat angles C4'-P-C4' energy: -60.306 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -82.721 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: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -992.607696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.607696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.007696 (E_RNA) where: Base-Base interactions energy: -611.021 where: short stacking energy: -251.208 Base-Backbone interact. energy: -1.009 local terms energy: -286.977936 where: bonds (distance) C4'-P energy: -47.931 bonds (distance) P-C4' energy: -53.552 flat angles C4'-P-C4' energy: -62.306 flat angles P-C4'-P energy: -44.896 tors. eta vs tors. theta energy: -78.293 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: 4, replica: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -958.231852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.231852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.231852 (E_RNA) where: Base-Base interactions energy: -598.183 where: short stacking energy: -242.182 Base-Backbone interact. energy: -0.819 local terms energy: -269.230107 where: bonds (distance) C4'-P energy: -46.798 bonds (distance) P-C4' energy: -51.183 flat angles C4'-P-C4' energy: -54.820 flat angles P-C4'-P energy: -42.857 tors. eta vs tors. theta energy: -73.572 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: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -901.007970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.007970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.407970 (E_RNA) where: Base-Base interactions energy: -553.476 where: short stacking energy: -234.356 Base-Backbone interact. energy: -1.304 local terms energy: -252.628676 where: bonds (distance) C4'-P energy: -49.224 bonds (distance) P-C4' energy: -57.745 flat angles C4'-P-C4' energy: -44.720 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -67.883 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: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -885.209147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.209147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.609147 (E_RNA) where: Base-Base interactions energy: -544.663 where: short stacking energy: -237.943 Base-Backbone interact. energy: 3.671 local terms energy: -250.616244 where: bonds (distance) C4'-P energy: -50.183 bonds (distance) P-C4' energy: -49.743 flat angles C4'-P-C4' energy: -52.120 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -70.129 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: 7, replica: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -830.312800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.312800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.312800 (E_RNA) where: Base-Base interactions energy: -494.815 where: short stacking energy: -221.600 Base-Backbone interact. energy: -0.384 local terms energy: -245.113010 where: bonds (distance) C4'-P energy: -53.333 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -52.523 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -61.936 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: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -726.171310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.171310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.571310 (E_RNA) where: Base-Base interactions energy: -429.139 where: short stacking energy: -171.395 Base-Backbone interact. energy: 2.891 local terms energy: -206.323886 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -44.923 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: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -561.581045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.581045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.781045 (E_RNA) where: Base-Base interactions energy: -281.834 where: short stacking energy: -136.465 Base-Backbone interact. energy: -0.678 local terms energy: -187.269047 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -55.461 flat angles C4'-P-C4' energy: -44.502 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -28.739 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: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -565.887544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.887544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.487544 (E_RNA) where: Base-Base interactions energy: -299.406 where: short stacking energy: -145.090 Base-Backbone interact. energy: -0.922 local terms energy: -179.159387 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -41.410 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -23.311 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: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1047.870043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.870043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.270043 (E_RNA) where: Base-Base interactions energy: -647.897 where: short stacking energy: -296.808 Base-Backbone interact. energy: -1.671 local terms energy: -304.702287 where: bonds (distance) C4'-P energy: -57.453 bonds (distance) P-C4' energy: -53.155 flat angles C4'-P-C4' energy: -60.903 flat angles P-C4'-P energy: -43.201 tors. eta vs tors. theta energy: -89.990 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: 2, replica: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1034.055575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.055575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.255575 (E_RNA) where: Base-Base interactions energy: -644.188 where: short stacking energy: -283.203 Base-Backbone interact. energy: -0.634 local terms energy: -297.433544 where: bonds (distance) C4'-P energy: -56.337 bonds (distance) P-C4' energy: -56.028 flat angles C4'-P-C4' energy: -54.126 flat angles P-C4'-P energy: -42.014 tors. eta vs tors. theta energy: -88.930 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: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1007.010675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.010675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.010675 (E_RNA) where: Base-Base interactions energy: -623.046 where: short stacking energy: -274.632 Base-Backbone interact. energy: -0.203 local terms energy: -293.761900 where: bonds (distance) C4'-P energy: -58.518 bonds (distance) P-C4' energy: -55.890 flat angles C4'-P-C4' energy: -58.357 flat angles P-C4'-P energy: -35.478 tors. eta vs tors. theta energy: -85.518 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: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -935.865805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.865805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.065805 (E_RNA) where: Base-Base interactions energy: -592.239 where: short stacking energy: -240.669 Base-Backbone interact. energy: 0.116 local terms energy: -251.943321 where: bonds (distance) C4'-P energy: -38.089 bonds (distance) P-C4' energy: -51.002 flat angles C4'-P-C4' energy: -56.681 flat angles P-C4'-P energy: -44.494 tors. eta vs tors. theta energy: -61.677 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: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -918.296407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.296407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.696407 (E_RNA) where: Base-Base interactions energy: -560.143 where: short stacking energy: -245.677 Base-Backbone interact. energy: 0.768 local terms energy: -265.321587 where: bonds (distance) C4'-P energy: -49.173 bonds (distance) P-C4' energy: -50.199 flat angles C4'-P-C4' energy: -64.836 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -71.934 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: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -894.632006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.632006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.832006 (E_RNA) where: Base-Base interactions energy: -533.876 where: short stacking energy: -238.645 Base-Backbone interact. energy: -1.481 local terms energy: -267.474756 where: bonds (distance) C4'-P energy: -52.539 bonds (distance) P-C4' energy: -49.328 flat angles C4'-P-C4' energy: -51.248 flat angles P-C4'-P energy: -41.907 tors. eta vs tors. theta energy: -72.453 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: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -838.189987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.189987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.189987 (E_RNA) where: Base-Base interactions energy: -508.110 where: short stacking energy: -221.141 Base-Backbone interact. energy: -1.228 local terms energy: -238.852370 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -47.676 flat angles C4'-P-C4' energy: -52.369 flat angles P-C4'-P energy: -44.272 tors. eta vs tors. theta energy: -55.863 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: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -708.646149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.646149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.046149 (E_RNA) where: Base-Base interactions energy: -388.131 where: short stacking energy: -163.604 Base-Backbone interact. energy: -0.122 local terms energy: -226.793351 where: bonds (distance) C4'-P energy: -49.501 bonds (distance) P-C4' energy: -51.175 flat angles C4'-P-C4' energy: -44.077 flat angles P-C4'-P energy: -37.102 tors. eta vs tors. theta energy: -44.938 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: 458 Temperature: 1.300000 Total energy: -600.920655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.920655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.120655 (E_RNA) where: Base-Base interactions energy: -319.776 where: short stacking energy: -169.062 Base-Backbone interact. energy: -1.341 local terms energy: -197.003472 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -51.437 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -39.043 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: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -558.873578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.873578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.273578 (E_RNA) where: Base-Base interactions energy: -295.881 where: short stacking energy: -124.806 Base-Backbone interact. energy: -0.823 local terms energy: -186.568943 where: bonds (distance) C4'-P energy: -47.575 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -40.494 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -24.766 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: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1040.901855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.901855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.301855 (E_RNA) where: Base-Base interactions energy: -643.914 where: short stacking energy: -284.025 Base-Backbone interact. energy: -0.160 local terms energy: -303.228296 where: bonds (distance) C4'-P energy: -51.709 bonds (distance) P-C4' energy: -53.036 flat angles C4'-P-C4' energy: -62.358 flat angles P-C4'-P energy: -46.912 tors. eta vs tors. theta energy: -89.213 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: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1024.859329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.859329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.059329 (E_RNA) where: Base-Base interactions energy: -654.600 where: short stacking energy: -284.075 Base-Backbone interact. energy: 2.463 local terms energy: -280.922969 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -51.653 flat angles C4'-P-C4' energy: -58.451 flat angles P-C4'-P energy: -41.882 tors. eta vs tors. theta energy: -86.513 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: 3, replica: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1006.495767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.495767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.695767 (E_RNA) where: Base-Base interactions energy: -624.631 where: short stacking energy: -271.443 Base-Backbone interact. energy: 0.715 local terms energy: -290.779639 where: bonds (distance) C4'-P energy: -51.257 bonds (distance) P-C4' energy: -52.764 flat angles C4'-P-C4' energy: -61.515 flat angles P-C4'-P energy: -38.910 tors. eta vs tors. theta energy: -86.334 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: 4, replica: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -964.844933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.844933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.844933 (E_RNA) where: Base-Base interactions energy: -609.846 where: short stacking energy: -269.386 Base-Backbone interact. energy: 0.642 local terms energy: -265.640582 where: bonds (distance) C4'-P energy: -47.766 bonds (distance) P-C4' energy: -54.183 flat angles C4'-P-C4' energy: -54.616 flat angles P-C4'-P energy: -35.669 tors. eta vs tors. theta energy: -73.406 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: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -877.747578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.747578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.947578 (E_RNA) where: Base-Base interactions energy: -533.803 where: short stacking energy: -245.447 Base-Backbone interact. energy: -1.351 local terms energy: -250.793039 where: bonds (distance) C4'-P energy: -56.405 bonds (distance) P-C4' energy: -37.568 flat angles C4'-P-C4' energy: -52.849 flat angles P-C4'-P energy: -40.160 tors. eta vs tors. theta energy: -63.810 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: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -914.876306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.876306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.076306 (E_RNA) where: Base-Base interactions energy: -562.969 where: short stacking energy: -259.040 Base-Backbone interact. energy: 2.358 local terms energy: -262.465662 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -60.898 flat angles P-C4'-P energy: -40.137 tors. eta vs tors. theta energy: -75.746 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: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -834.123725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.123725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.323725 (E_RNA) where: Base-Base interactions energy: -502.880 where: short stacking energy: -223.936 Base-Backbone interact. energy: -1.727 local terms energy: -237.716986 where: bonds (distance) C4'-P energy: -46.356 bonds (distance) P-C4' energy: -36.316 flat angles C4'-P-C4' energy: -51.520 flat angles P-C4'-P energy: -36.471 tors. eta vs tors. theta energy: -67.054 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: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -719.773023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.773023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.773023 (E_RNA) where: Base-Base interactions energy: -421.758 where: short stacking energy: -199.491 Base-Backbone interact. energy: 2.610 local terms energy: -210.625720 where: bonds (distance) C4'-P energy: -46.695 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -51.946 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -50.998 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: 459 Temperature: 1.300000 Total energy: -586.856406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.856406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.856406 (E_RNA) where: Base-Base interactions energy: -294.655 where: short stacking energy: -142.867 Base-Backbone interact. energy: 1.353 local terms energy: -203.554341 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -48.296 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -35.293 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: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -567.519452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.519452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.519452 (E_RNA) where: Base-Base interactions energy: -298.281 where: short stacking energy: -117.433 Base-Backbone interact. energy: -2.507 local terms energy: -176.731831 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -44.614 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -21.811 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: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1047.447585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.447585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.847585 (E_RNA) where: Base-Base interactions energy: -663.713 where: short stacking energy: -301.934 Base-Backbone interact. energy: -0.498 local terms energy: -289.636437 where: bonds (distance) C4'-P energy: -46.422 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -60.296 flat angles P-C4'-P energy: -50.483 tors. eta vs tors. theta energy: -84.564 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: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1030.427035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.427035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.827035 (E_RNA) where: Base-Base interactions energy: -632.335 where: short stacking energy: -263.346 Base-Backbone interact. energy: -1.259 local terms energy: -303.233265 where: bonds (distance) C4'-P energy: -55.018 bonds (distance) P-C4' energy: -61.774 flat angles C4'-P-C4' energy: -58.563 flat angles P-C4'-P energy: -39.087 tors. eta vs tors. theta energy: -88.791 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: 3, replica: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1005.355852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.355852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.755852 (E_RNA) where: Base-Base interactions energy: -625.958 where: short stacking energy: -263.699 Base-Backbone interact. energy: -0.972 local terms energy: -284.825896 where: bonds (distance) C4'-P energy: -51.327 bonds (distance) P-C4' energy: -56.855 flat angles C4'-P-C4' energy: -60.511 flat angles P-C4'-P energy: -40.277 tors. eta vs tors. theta energy: -75.857 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: 4, replica: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -973.724726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.724726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.724726 (E_RNA) where: Base-Base interactions energy: -609.009 where: short stacking energy: -256.807 Base-Backbone interact. energy: -0.469 local terms energy: -274.246767 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -56.034 flat angles C4'-P-C4' energy: -58.358 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -78.288 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: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -932.210282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.210282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.210282 (E_RNA) where: Base-Base interactions energy: -579.044 where: short stacking energy: -246.508 Base-Backbone interact. energy: -0.686 local terms energy: -262.480608 where: bonds (distance) C4'-P energy: -50.726 bonds (distance) P-C4' energy: -51.455 flat angles C4'-P-C4' energy: -63.949 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -70.020 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: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -834.229939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.229939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.629939 (E_RNA) where: Base-Base interactions energy: -502.724 where: short stacking energy: -216.325 Base-Backbone interact. energy: -0.774 local terms energy: -237.131573 where: bonds (distance) C4'-P energy: -43.172 bonds (distance) P-C4' energy: -50.467 flat angles C4'-P-C4' energy: -50.600 flat angles P-C4'-P energy: -36.969 tors. eta vs tors. theta energy: -55.923 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: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -829.824480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.824480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.024480 (E_RNA) where: Base-Base interactions energy: -498.774 where: short stacking energy: -211.626 Base-Backbone interact. energy: -0.509 local terms energy: -238.742066 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -52.690 flat angles C4'-P-C4' energy: -53.529 flat angles P-C4'-P energy: -33.980 tors. eta vs tors. theta energy: -55.361 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: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -701.092796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.092796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.292796 (E_RNA) where: Base-Base interactions energy: -417.316 where: short stacking energy: -173.917 Base-Backbone interact. energy: 2.331 local terms energy: -194.307525 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -38.281 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -42.761 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: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -619.087329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.087329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.487329 (E_RNA) where: Base-Base interactions energy: -336.003 where: short stacking energy: -133.835 Base-Backbone interact. energy: -0.339 local terms energy: -189.145293 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -44.050 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -27.536 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: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -566.018832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.018832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.818832 (E_RNA) where: Base-Base interactions energy: -283.062 where: short stacking energy: -123.268 Base-Backbone interact. energy: -0.647 local terms energy: -194.109471 where: bonds (distance) C4'-P energy: -49.451 bonds (distance) P-C4' energy: -41.405 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -34.550 tors. eta vs tors. theta energy: -19.347 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: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1031.254747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.254747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.654747 (E_RNA) where: Base-Base interactions energy: -634.643 where: short stacking energy: -280.579 Base-Backbone interact. energy: 0.442 local terms energy: -303.454175 where: bonds (distance) C4'-P energy: -54.256 bonds (distance) P-C4' energy: -62.514 flat angles C4'-P-C4' energy: -56.007 flat angles P-C4'-P energy: -42.806 tors. eta vs tors. theta energy: -87.872 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: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1018.112958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.112958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.512958 (E_RNA) where: Base-Base interactions energy: -638.306 where: short stacking energy: -285.279 Base-Backbone interact. energy: -0.691 local terms energy: -285.515838 where: bonds (distance) C4'-P energy: -50.406 bonds (distance) P-C4' energy: -50.204 flat angles C4'-P-C4' energy: -62.301 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -90.049 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: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1018.312050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.312050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.512050 (E_RNA) where: Base-Base interactions energy: -636.418 where: short stacking energy: -269.519 Base-Backbone interact. energy: 0.084 local terms energy: -290.178315 where: bonds (distance) C4'-P energy: -54.925 bonds (distance) P-C4' energy: -58.359 flat angles C4'-P-C4' energy: -56.122 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -86.811 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: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -984.345291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.345291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.745291 (E_RNA) where: Base-Base interactions energy: -614.376 where: short stacking energy: -264.782 Base-Backbone interact. energy: -0.981 local terms energy: -275.388402 where: bonds (distance) C4'-P energy: -47.953 bonds (distance) P-C4' energy: -51.023 flat angles C4'-P-C4' energy: -58.355 flat angles P-C4'-P energy: -44.373 tors. eta vs tors. theta energy: -73.685 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: 5, replica: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -948.099574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.099574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.499574 (E_RNA) where: Base-Base interactions energy: -604.267 where: short stacking energy: -260.050 Base-Backbone interact. energy: 0.099 local terms energy: -250.331232 where: bonds (distance) C4'-P energy: -50.502 bonds (distance) P-C4' energy: -49.186 flat angles C4'-P-C4' energy: -58.352 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -66.588 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: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -842.789961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.789961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.589961 (E_RNA) where: Base-Base interactions energy: -515.880 where: short stacking energy: -225.972 Base-Backbone interact. energy: -0.767 local terms energy: -237.942502 where: bonds (distance) C4'-P energy: -48.604 bonds (distance) P-C4' energy: -47.777 flat angles C4'-P-C4' energy: -43.303 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -66.191 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: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -775.984948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.984948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.184948 (E_RNA) where: Base-Base interactions energy: -439.239 where: short stacking energy: -197.491 Base-Backbone interact. energy: -0.976 local terms energy: -243.969562 where: bonds (distance) C4'-P energy: -53.539 bonds (distance) P-C4' energy: -51.638 flat angles C4'-P-C4' energy: -54.072 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -53.303 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: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -745.300952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.300952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.100952 (E_RNA) where: Base-Base interactions energy: -437.662 where: short stacking energy: -196.035 Base-Backbone interact. energy: -0.525 local terms energy: -218.914451 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -49.616 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -50.141 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: 2 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -669.434391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.434391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.634391 (E_RNA) where: Base-Base interactions energy: -387.074 where: short stacking energy: -156.667 Base-Backbone interact. energy: -0.170 local terms energy: -190.389705 where: bonds (distance) C4'-P energy: -36.606 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -44.770 flat angles P-C4'-P energy: -36.364 tors. eta vs tors. theta energy: -29.067 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: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -538.516694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.516694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.716694 (E_RNA) where: Base-Base interactions energy: -283.885 where: short stacking energy: -116.169 Base-Backbone interact. energy: -0.591 local terms energy: -162.240317 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -45.263 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -25.063 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: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1047.165799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.165799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.565799 (E_RNA) where: Base-Base interactions energy: -643.252 where: short stacking energy: -285.241 Base-Backbone interact. energy: -2.302 local terms energy: -308.011774 where: bonds (distance) C4'-P energy: -54.431 bonds (distance) P-C4' energy: -54.733 flat angles C4'-P-C4' energy: -66.767 flat angles P-C4'-P energy: -45.222 tors. eta vs tors. theta energy: -86.859 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: 2, replica: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1009.326817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.326817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.726817 (E_RNA) where: Base-Base interactions energy: -618.978 where: short stacking energy: -270.111 Base-Backbone interact. energy: 1.304 local terms energy: -298.052289 where: bonds (distance) C4'-P energy: -51.724 bonds (distance) P-C4' energy: -58.652 flat angles C4'-P-C4' energy: -60.778 flat angles P-C4'-P energy: -42.078 tors. eta vs tors. theta energy: -84.821 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: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1025.767979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.767979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.167979 (E_RNA) where: Base-Base interactions energy: -640.576 where: short stacking energy: -268.765 Base-Backbone interact. energy: -0.063 local terms energy: -291.529013 where: bonds (distance) C4'-P energy: -50.709 bonds (distance) P-C4' energy: -58.785 flat angles C4'-P-C4' energy: -56.592 flat angles P-C4'-P energy: -41.006 tors. eta vs tors. theta energy: -84.438 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: 4, replica: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -959.749447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.749447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.149447 (E_RNA) where: Base-Base interactions energy: -608.429 where: short stacking energy: -267.705 Base-Backbone interact. energy: -1.181 local terms energy: -256.540278 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -47.803 flat angles C4'-P-C4' energy: -47.072 flat angles P-C4'-P energy: -42.114 tors. eta vs tors. theta energy: -80.936 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: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -908.100868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.100868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.300868 (E_RNA) where: Base-Base interactions energy: -559.241 where: short stacking energy: -255.118 Base-Backbone interact. energy: 3.160 local terms energy: -260.219184 where: bonds (distance) C4'-P energy: -50.477 bonds (distance) P-C4' energy: -48.299 flat angles C4'-P-C4' energy: -59.101 flat angles P-C4'-P energy: -36.157 tors. eta vs tors. theta energy: -66.186 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: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -918.353415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.353415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.753415 (E_RNA) where: Base-Base interactions energy: -581.984 where: short stacking energy: -252.073 Base-Backbone interact. energy: -1.202 local terms energy: -241.567063 where: bonds (distance) C4'-P energy: -44.555 bonds (distance) P-C4' energy: -49.772 flat angles C4'-P-C4' energy: -52.560 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -66.966 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: 7, replica: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -785.630337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.630337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.830337 (E_RNA) where: Base-Base interactions energy: -459.056 where: short stacking energy: -192.934 Base-Backbone interact. energy: -1.128 local terms energy: -233.646205 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -58.417 flat angles C4'-P-C4' energy: -47.926 flat angles P-C4'-P energy: -35.215 tors. eta vs tors. theta energy: -48.890 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: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -744.993505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.993505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.393505 (E_RNA) where: Base-Base interactions energy: -429.015 where: short stacking energy: -198.070 Base-Backbone interact. energy: -0.164 local terms energy: -222.214871 where: bonds (distance) C4'-P energy: -49.203 bonds (distance) P-C4' energy: -48.985 flat angles C4'-P-C4' energy: -47.195 flat angles P-C4'-P energy: -32.061 tors. eta vs tors. theta energy: -44.770 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: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -679.812943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.812943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.412943 (E_RNA) where: Base-Base interactions energy: -395.871 where: short stacking energy: -149.393 Base-Backbone interact. energy: -1.322 local terms energy: -196.219642 where: bonds (distance) C4'-P energy: -49.678 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -53.976 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -33.374 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: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -565.960777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.960777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.560777 (E_RNA) where: Base-Base interactions energy: -303.063 where: short stacking energy: -148.513 Base-Backbone interact. energy: 1.857 local terms energy: -178.355147 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -40.522 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -29.258 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: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1065.684274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.684274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.884274 (E_RNA) where: Base-Base interactions energy: -676.595 where: short stacking energy: -304.263 Base-Backbone interact. energy: -0.797 local terms energy: -296.493053 where: bonds (distance) C4'-P energy: -56.094 bonds (distance) P-C4' energy: -55.539 flat angles C4'-P-C4' energy: -55.221 flat angles P-C4'-P energy: -41.895 tors. eta vs tors. theta energy: -87.743 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: 2, replica: 3 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1046.090469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.090469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.490469 (E_RNA) where: Base-Base interactions energy: -634.459 where: short stacking energy: -273.046 Base-Backbone interact. energy: -2.068 local terms energy: -315.963817 where: bonds (distance) C4'-P energy: -61.258 bonds (distance) P-C4' energy: -57.230 flat angles C4'-P-C4' energy: -60.643 flat angles P-C4'-P energy: -46.565 tors. eta vs tors. theta energy: -90.267 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: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1002.648935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.648935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.648935 (E_RNA) where: Base-Base interactions energy: -630.035 where: short stacking energy: -283.544 Base-Backbone interact. energy: -0.297 local terms energy: -282.315991 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -54.378 flat angles C4'-P-C4' energy: -53.983 flat angles P-C4'-P energy: -38.415 tors. eta vs tors. theta energy: -90.789 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: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -962.507174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.507174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.307174 (E_RNA) where: Base-Base interactions energy: -606.994 where: short stacking energy: -262.719 Base-Backbone interact. energy: -0.492 local terms energy: -266.821705 where: bonds (distance) C4'-P energy: -48.497 bonds (distance) P-C4' energy: -59.034 flat angles C4'-P-C4' energy: -58.322 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: -68.385 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: 463 Temperature: 1.100000 Total energy: -860.323344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.323344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.523344 (E_RNA) where: Base-Base interactions energy: -527.879 where: short stacking energy: -215.989 Base-Backbone interact. energy: -1.741 local terms energy: -238.902992 where: bonds (distance) C4'-P energy: -47.930 bonds (distance) P-C4' energy: -46.458 flat angles C4'-P-C4' energy: -51.381 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -59.510 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: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -898.632493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.632493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.832493 (E_RNA) where: Base-Base interactions energy: -565.508 where: short stacking energy: -241.408 Base-Backbone interact. energy: -0.702 local terms energy: -240.622224 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -47.051 flat angles C4'-P-C4' energy: -51.591 flat angles P-C4'-P energy: -32.248 tors. eta vs tors. theta energy: -67.664 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: 7, replica: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -784.849609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.849609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.849609 (E_RNA) where: Base-Base interactions energy: -464.588 where: short stacking energy: -202.414 Base-Backbone interact. energy: -1.553 local terms energy: -228.708431 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -34.898 flat angles C4'-P-C4' energy: -58.051 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -53.871 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: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -794.731161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.731161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.731161 (E_RNA) where: Base-Base interactions energy: -469.424 where: short stacking energy: -195.847 Base-Backbone interact. energy: -0.446 local terms energy: -234.860780 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -39.272 flat angles C4'-P-C4' energy: -59.154 flat angles P-C4'-P energy: -39.392 tors. eta vs tors. theta energy: -51.634 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: 463 Temperature: 1.300000 Total energy: -660.685297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.685297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.085297 (E_RNA) where: Base-Base interactions energy: -360.004 where: short stacking energy: -152.211 Base-Backbone interact. energy: -0.766 local terms energy: -206.314995 where: bonds (distance) C4'-P energy: -52.807 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -57.936 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -27.978 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: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -567.594491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.594491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.794491 (E_RNA) where: Base-Base interactions energy: -284.015 where: short stacking energy: -127.213 Base-Backbone interact. energy: -0.823 local terms energy: -190.956393 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -51.529 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -24.900 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: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1068.192098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.192098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.592098 (E_RNA) where: Base-Base interactions energy: -667.227 where: short stacking energy: -290.405 Base-Backbone interact. energy: -0.868 local terms energy: -306.497274 where: bonds (distance) C4'-P energy: -55.138 bonds (distance) P-C4' energy: -54.998 flat angles C4'-P-C4' energy: -65.682 flat angles P-C4'-P energy: -41.952 tors. eta vs tors. theta energy: -88.727 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: 2, replica: 3 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1038.246617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.246617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.446617 (E_RNA) where: Base-Base interactions energy: -640.857 where: short stacking energy: -297.669 Base-Backbone interact. energy: -1.568 local terms energy: -304.021843 where: bonds (distance) C4'-P energy: -56.463 bonds (distance) P-C4' energy: -51.949 flat angles C4'-P-C4' energy: -68.824 flat angles P-C4'-P energy: -41.385 tors. eta vs tors. theta energy: -85.401 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: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -964.169542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.169542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.369542 (E_RNA) where: Base-Base interactions energy: -594.152 where: short stacking energy: -247.685 Base-Backbone interact. energy: -0.417 local terms energy: -277.800555 where: bonds (distance) C4'-P energy: -58.058 bonds (distance) P-C4' energy: -48.048 flat angles C4'-P-C4' energy: -59.263 flat angles P-C4'-P energy: -42.623 tors. eta vs tors. theta energy: -69.809 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: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -990.914837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.914837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.114837 (E_RNA) where: Base-Base interactions energy: -622.641 where: short stacking energy: -271.266 Base-Backbone interact. energy: 0.031 local terms energy: -285.505091 where: bonds (distance) C4'-P energy: -59.029 bonds (distance) P-C4' energy: -51.237 flat angles C4'-P-C4' energy: -58.837 flat angles P-C4'-P energy: -33.431 tors. eta vs tors. theta energy: -82.971 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: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -912.270625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.270625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.670625 (E_RNA) where: Base-Base interactions energy: -564.554 where: short stacking energy: -249.728 Base-Backbone interact. energy: -1.099 local terms energy: -253.017781 where: bonds (distance) C4'-P energy: -50.269 bonds (distance) P-C4' energy: -50.446 flat angles C4'-P-C4' energy: -51.561 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -71.354 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: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -829.750472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.750472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.950472 (E_RNA) where: Base-Base interactions energy: -495.311 where: short stacking energy: -204.148 Base-Backbone interact. energy: -0.968 local terms energy: -241.671195 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -51.915 flat angles C4'-P-C4' energy: -56.340 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -55.859 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: 7, replica: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -792.513088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.513088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.713088 (E_RNA) where: Base-Base interactions energy: -461.084 where: short stacking energy: -208.858 Base-Backbone interact. energy: -1.317 local terms energy: -238.312103 where: bonds (distance) C4'-P energy: -53.420 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -48.758 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -56.505 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: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -765.758864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.758864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.158864 (E_RNA) where: Base-Base interactions energy: -447.588 where: short stacking energy: -195.087 Base-Backbone interact. energy: -1.245 local terms energy: -223.325533 where: bonds (distance) C4'-P energy: -50.510 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -44.265 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -56.363 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: 464 Temperature: 1.300000 Total energy: -566.067255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.067255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.267255 (E_RNA) where: Base-Base interactions energy: -283.298 where: short stacking energy: -127.128 Base-Backbone interact. energy: -0.995 local terms energy: -189.974154 where: bonds (distance) C4'-P energy: -44.758 bonds (distance) P-C4' energy: -45.267 flat angles C4'-P-C4' energy: -50.754 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -16.687 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: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -645.284622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.284622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.084622 (E_RNA) where: Base-Base interactions energy: -354.609 where: short stacking energy: -147.170 Base-Backbone interact. energy: -0.545 local terms energy: -201.930181 where: bonds (distance) C4'-P energy: -43.958 bonds (distance) P-C4' energy: -54.008 flat angles C4'-P-C4' energy: -53.137 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -28.787 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: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1057.589228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.589228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.989228 (E_RNA) where: Base-Base interactions energy: -662.984 where: short stacking energy: -279.998 Base-Backbone interact. energy: -0.761 local terms energy: -300.244043 where: bonds (distance) C4'-P energy: -58.380 bonds (distance) P-C4' energy: -57.048 flat angles C4'-P-C4' energy: -61.661 flat angles P-C4'-P energy: -45.248 tors. eta vs tors. theta energy: -77.907 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: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1043.291310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.291310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.291310 (E_RNA) where: Base-Base interactions energy: -661.800 where: short stacking energy: -277.196 Base-Backbone interact. energy: 1.315 local terms energy: -292.805462 where: bonds (distance) C4'-P energy: -59.079 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -60.494 flat angles P-C4'-P energy: -40.679 tors. eta vs tors. theta energy: -84.550 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: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -956.574077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.574077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.574077 (E_RNA) where: Base-Base interactions energy: -597.764 where: short stacking energy: -241.387 Base-Backbone interact. energy: -0.303 local terms energy: -268.507268 where: bonds (distance) C4'-P energy: -58.947 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -61.005 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -71.719 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: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -984.400360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.400360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.400360 (E_RNA) where: Base-Base interactions energy: -616.778 where: short stacking energy: -264.546 Base-Backbone interact. energy: 0.920 local terms energy: -278.542619 where: bonds (distance) C4'-P energy: -51.519 bonds (distance) P-C4' energy: -54.158 flat angles C4'-P-C4' energy: -59.142 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -80.781 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: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -909.702653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.702653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.902653 (E_RNA) where: Base-Base interactions energy: -562.565 where: short stacking energy: -254.619 Base-Backbone interact. energy: 0.033 local terms energy: -255.371123 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -50.472 flat angles P-C4'-P energy: -42.207 tors. eta vs tors. theta energy: -76.646 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: 6, replica: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -885.178518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.178518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.378518 (E_RNA) where: Base-Base interactions energy: -542.820 where: short stacking energy: -244.501 Base-Backbone interact. energy: -0.847 local terms energy: -249.711070 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -54.051 flat angles P-C4'-P energy: -36.800 tors. eta vs tors. theta energy: -71.189 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: 7, replica: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -822.426399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.426399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.026399 (E_RNA) where: Base-Base interactions energy: -482.503 where: short stacking energy: -210.706 Base-Backbone interact. energy: -0.485 local terms energy: -253.038593 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -50.151 flat angles C4'-P-C4' energy: -56.891 flat angles P-C4'-P energy: -40.012 tors. eta vs tors. theta energy: -66.149 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: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -774.102530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.102530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.302530 (E_RNA) where: Base-Base interactions energy: -440.827 where: short stacking energy: -183.302 Base-Backbone interact. energy: -2.508 local terms energy: -238.967494 where: bonds (distance) C4'-P energy: -51.012 bonds (distance) P-C4' energy: -48.393 flat angles C4'-P-C4' energy: -49.891 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -58.332 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: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -580.582802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.582802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.982802 (E_RNA) where: Base-Base interactions energy: -289.656 where: short stacking energy: -132.277 Base-Backbone interact. energy: 0.352 local terms energy: -197.678498 where: bonds (distance) C4'-P energy: -49.866 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -47.601 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -26.155 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: 465 Temperature: 1.350000 Total energy: -638.698474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.698474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.698474 (E_RNA) where: Base-Base interactions energy: -351.628 where: short stacking energy: -147.890 Base-Backbone interact. energy: -1.155 local terms energy: -195.915676 where: bonds (distance) C4'-P energy: -49.133 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -41.481 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -31.945 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: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1068.311942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.311942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.511942 (E_RNA) where: Base-Base interactions energy: -677.912 where: short stacking energy: -292.776 Base-Backbone interact. energy: -0.996 local terms energy: -297.603518 where: bonds (distance) C4'-P energy: -51.760 bonds (distance) P-C4' energy: -53.427 flat angles C4'-P-C4' energy: -61.781 flat angles P-C4'-P energy: -44.523 tors. eta vs tors. theta energy: -86.112 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: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1032.590161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.590161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.990161 (E_RNA) where: Base-Base interactions energy: -637.021 where: short stacking energy: -281.137 Base-Backbone interact. energy: 0.233 local terms energy: -302.201824 where: bonds (distance) C4'-P energy: -53.997 bonds (distance) P-C4' energy: -56.700 flat angles C4'-P-C4' energy: -63.973 flat angles P-C4'-P energy: -43.358 tors. eta vs tors. theta energy: -84.174 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: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1020.016493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.016493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.416493 (E_RNA) where: Base-Base interactions energy: -627.236 where: short stacking energy: -284.199 Base-Backbone interact. energy: -0.313 local terms energy: -298.867414 where: bonds (distance) C4'-P energy: -57.741 bonds (distance) P-C4' energy: -51.485 flat angles C4'-P-C4' energy: -59.327 flat angles P-C4'-P energy: -44.136 tors. eta vs tors. theta energy: -86.179 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: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -972.065241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.065241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.465241 (E_RNA) where: Base-Base interactions energy: -615.827 where: short stacking energy: -266.944 Base-Backbone interact. energy: 4.061 local terms energy: -266.698720 where: bonds (distance) C4'-P energy: -50.376 bonds (distance) P-C4' energy: -43.202 flat angles C4'-P-C4' energy: -59.905 flat angles P-C4'-P energy: -38.263 tors. eta vs tors. theta energy: -74.952 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: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -924.453274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.453274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.853274 (E_RNA) where: Base-Base interactions energy: -571.511 where: short stacking energy: -249.202 Base-Backbone interact. energy: 1.206 local terms energy: -260.548770 where: bonds (distance) C4'-P energy: -53.711 bonds (distance) P-C4' energy: -49.228 flat angles C4'-P-C4' energy: -50.855 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -71.247 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: 6, replica: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -813.576715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.576715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.976715 (E_RNA) where: Base-Base interactions energy: -490.313 where: short stacking energy: -200.698 Base-Backbone interact. energy: -1.224 local terms energy: -228.439264 where: bonds (distance) C4'-P energy: -46.255 bonds (distance) P-C4' energy: -38.773 flat angles C4'-P-C4' energy: -50.676 flat angles P-C4'-P energy: -34.285 tors. eta vs tors. theta energy: -58.449 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: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -822.144637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.144637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.344637 (E_RNA) where: Base-Base interactions energy: -492.728 where: short stacking energy: -218.036 Base-Backbone interact. energy: -2.142 local terms energy: -235.475238 where: bonds (distance) C4'-P energy: -44.475 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -51.974 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -68.404 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: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -787.218909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.218909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.418909 (E_RNA) where: Base-Base interactions energy: -475.979 where: short stacking energy: -215.460 Base-Backbone interact. energy: 0.898 local terms energy: -220.338390 where: bonds (distance) C4'-P energy: -49.225 bonds (distance) P-C4' energy: -43.075 flat angles C4'-P-C4' energy: -45.779 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -53.407 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: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -653.799852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.799852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.999852 (E_RNA) where: Base-Base interactions energy: -352.096 where: short stacking energy: -166.364 Base-Backbone interact. energy: -1.070 local terms energy: -208.834717 where: bonds (distance) C4'-P energy: -37.084 bonds (distance) P-C4' energy: -52.630 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -36.551 tors. eta vs tors. theta energy: -39.422 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: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -587.262674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.262674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.262674 (E_RNA) where: Base-Base interactions energy: -298.097 where: short stacking energy: -133.087 Base-Backbone interact. energy: -0.892 local terms energy: -198.274087 where: bonds (distance) C4'-P energy: -44.886 bonds (distance) P-C4' energy: -48.730 flat angles C4'-P-C4' energy: -57.639 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -24.577 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: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1063.845419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.845419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.045419 (E_RNA) where: Base-Base interactions energy: -682.935 where: short stacking energy: -283.427 Base-Backbone interact. energy: -1.806 local terms energy: -287.304324 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -58.416 flat angles C4'-P-C4' energy: -61.434 flat angles P-C4'-P energy: -41.334 tors. eta vs tors. theta energy: -81.480 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: 2, replica: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1040.742014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.742014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.942014 (E_RNA) where: Base-Base interactions energy: -660.258 where: short stacking energy: -294.673 Base-Backbone interact. energy: 0.319 local terms energy: -289.003183 where: bonds (distance) C4'-P energy: -49.399 bonds (distance) P-C4' energy: -53.565 flat angles C4'-P-C4' energy: -60.494 flat angles P-C4'-P energy: -39.022 tors. eta vs tors. theta energy: -86.523 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: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1018.977473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.977473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.177473 (E_RNA) where: Base-Base interactions energy: -639.759 where: short stacking energy: -283.391 Base-Backbone interact. energy: -0.321 local terms energy: -287.096795 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -54.138 flat angles C4'-P-C4' energy: -63.075 flat angles P-C4'-P energy: -33.938 tors. eta vs tors. theta energy: -89.156 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: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -950.941299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.941299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.741299 (E_RNA) where: Base-Base interactions energy: -609.499 where: short stacking energy: -238.318 Base-Backbone interact. energy: -1.356 local terms energy: -251.886373 where: bonds (distance) C4'-P energy: -47.595 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -55.417 flat angles P-C4'-P energy: -32.314 tors. eta vs tors. theta energy: -71.860 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: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -919.837027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.837027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.237027 (E_RNA) where: Base-Base interactions energy: -556.304 where: short stacking energy: -246.002 Base-Backbone interact. energy: -0.792 local terms energy: -269.140938 where: bonds (distance) C4'-P energy: -53.133 bonds (distance) P-C4' energy: -56.721 flat angles C4'-P-C4' energy: -47.544 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -76.937 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: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -855.228662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.228662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.028662 (E_RNA) where: Base-Base interactions energy: -506.348 where: short stacking energy: -233.278 Base-Backbone interact. energy: -0.266 local terms energy: -260.414452 where: bonds (distance) C4'-P energy: -48.463 bonds (distance) P-C4' energy: -49.251 flat angles C4'-P-C4' energy: -58.233 flat angles P-C4'-P energy: -39.153 tors. eta vs tors. theta energy: -65.315 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: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -834.980136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.980136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.180136 (E_RNA) where: Base-Base interactions energy: -497.918 where: short stacking energy: -243.691 Base-Backbone interact. energy: 0.995 local terms energy: -246.257252 where: bonds (distance) C4'-P energy: -51.511 bonds (distance) P-C4' energy: -45.112 flat angles C4'-P-C4' energy: -59.518 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -61.760 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: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -783.529554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.529554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.729554 (E_RNA) where: Base-Base interactions energy: -442.538 where: short stacking energy: -189.193 Base-Backbone interact. energy: -1.277 local terms energy: -247.914712 where: bonds (distance) C4'-P energy: -53.906 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -55.023 flat angles P-C4'-P energy: -39.655 tors. eta vs tors. theta energy: -55.434 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: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -659.354725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.354725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.554725 (E_RNA) where: Base-Base interactions energy: -354.032 where: short stacking energy: -165.494 Base-Backbone interact. energy: -0.910 local terms energy: -212.612960 where: bonds (distance) C4'-P energy: -48.202 bonds (distance) P-C4' energy: -50.760 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -43.909 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: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -594.713772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.713772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.113772 (E_RNA) where: Base-Base interactions energy: -302.374 where: short stacking energy: -138.581 Base-Backbone interact. energy: 0.921 local terms energy: -199.660817 where: bonds (distance) C4'-P energy: -51.514 bonds (distance) P-C4' energy: -48.295 flat angles C4'-P-C4' energy: -46.642 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -26.263 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: 468 Temperature: 0.900000 Total energy: -1053.003962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.003962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.403962 (E_RNA) where: Base-Base interactions energy: -657.732 where: short stacking energy: -286.248 Base-Backbone interact. energy: 0.863 local terms energy: -302.535554 where: bonds (distance) C4'-P energy: -56.618 bonds (distance) P-C4' energy: -48.898 flat angles C4'-P-C4' energy: -67.233 flat angles P-C4'-P energy: -44.314 tors. eta vs tors. theta energy: -85.473 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: 2, replica: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1040.387349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.387349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.387349 (E_RNA) where: Base-Base interactions energy: -658.010 where: short stacking energy: -282.285 Base-Backbone interact. energy: -0.479 local terms energy: -291.898820 where: bonds (distance) C4'-P energy: -55.125 bonds (distance) P-C4' energy: -50.592 flat angles C4'-P-C4' energy: -61.126 flat angles P-C4'-P energy: -43.392 tors. eta vs tors. theta energy: -81.664 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: 468 Temperature: 1.000000 Total energy: -1023.211352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.211352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.611352 (E_RNA) where: Base-Base interactions energy: -632.111 where: short stacking energy: -282.977 Base-Backbone interact. energy: -0.720 local terms energy: -296.780876 where: bonds (distance) C4'-P energy: -48.171 bonds (distance) P-C4' energy: -53.841 flat angles C4'-P-C4' energy: -60.987 flat angles P-C4'-P energy: -44.349 tors. eta vs tors. theta energy: -89.433 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: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -962.037375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.037375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.237375 (E_RNA) where: Base-Base interactions energy: -600.010 where: short stacking energy: -259.386 Base-Backbone interact. energy: -0.272 local terms energy: -269.955686 where: bonds (distance) C4'-P energy: -43.452 bonds (distance) P-C4' energy: -52.882 flat angles C4'-P-C4' energy: -58.200 flat angles P-C4'-P energy: -45.113 tors. eta vs tors. theta energy: -70.308 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: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -895.973381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.973381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.973381 (E_RNA) where: Base-Base interactions energy: -535.525 where: short stacking energy: -235.727 Base-Backbone interact. energy: -0.335 local terms energy: -270.113615 where: bonds (distance) C4'-P energy: -52.583 bonds (distance) P-C4' energy: -57.815 flat angles C4'-P-C4' energy: -50.129 flat angles P-C4'-P energy: -33.945 tors. eta vs tors. theta energy: -75.641 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: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -868.602699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.602699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.002699 (E_RNA) where: Base-Base interactions energy: -528.636 where: short stacking energy: -223.967 Base-Backbone interact. energy: -0.819 local terms energy: -245.547169 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -46.804 flat angles C4'-P-C4' energy: -61.207 flat angles P-C4'-P energy: -36.302 tors. eta vs tors. theta energy: -61.614 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: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -788.491515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.491515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.691515 (E_RNA) where: Base-Base interactions energy: -459.797 where: short stacking energy: -196.571 Base-Backbone interact. energy: 0.281 local terms energy: -237.175416 where: bonds (distance) C4'-P energy: -49.207 bonds (distance) P-C4' energy: -49.264 flat angles C4'-P-C4' energy: -47.693 flat angles P-C4'-P energy: -39.955 tors. eta vs tors. theta energy: -51.057 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: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -787.813265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.813265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.013265 (E_RNA) where: Base-Base interactions energy: -449.191 where: short stacking energy: -202.182 Base-Backbone interact. energy: -0.974 local terms energy: -245.848120 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -52.778 flat angles C4'-P-C4' energy: -55.325 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -64.775 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: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -659.154958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.154958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.354958 (E_RNA) where: Base-Base interactions energy: -361.468 where: short stacking energy: -161.092 Base-Backbone interact. energy: -0.649 local terms energy: -205.237111 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -53.719 flat angles C4'-P-C4' energy: -46.225 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -45.869 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: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -558.534502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.534502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.534502 (E_RNA) where: Base-Base interactions energy: -296.469 where: short stacking energy: -134.684 Base-Backbone interact. energy: -0.167 local terms energy: -171.898387 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -36.584 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -22.278 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: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1039.803288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.803288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.203288 (E_RNA) where: Base-Base interactions energy: -649.403 where: short stacking energy: -274.694 Base-Backbone interact. energy: -2.397 local terms energy: -294.402747 where: bonds (distance) C4'-P energy: -57.386 bonds (distance) P-C4' energy: -51.305 flat angles C4'-P-C4' energy: -59.598 flat angles P-C4'-P energy: -44.351 tors. eta vs tors. theta energy: -81.763 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: 2, replica: 3 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1027.293958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.293958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.693958 (E_RNA) where: Base-Base interactions energy: -661.049 where: short stacking energy: -265.778 Base-Backbone interact. energy: -0.387 local terms energy: -272.258164 where: bonds (distance) C4'-P energy: -50.499 bonds (distance) P-C4' energy: -50.459 flat angles C4'-P-C4' energy: -65.084 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -75.480 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: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -997.614360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.614360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.014360 (E_RNA) where: Base-Base interactions energy: -619.459 where: short stacking energy: -276.216 Base-Backbone interact. energy: -2.072 local terms energy: -282.483600 where: bonds (distance) C4'-P energy: -46.329 bonds (distance) P-C4' energy: -59.285 flat angles C4'-P-C4' energy: -50.503 flat angles P-C4'-P energy: -39.374 tors. eta vs tors. theta energy: -86.994 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: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -970.896993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.896993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.296993 (E_RNA) where: Base-Base interactions energy: -601.300 where: short stacking energy: -257.908 Base-Backbone interact. energy: -0.882 local terms energy: -275.114793 where: bonds (distance) C4'-P energy: -52.225 bonds (distance) P-C4' energy: -49.976 flat angles C4'-P-C4' energy: -57.443 flat angles P-C4'-P energy: -39.987 tors. eta vs tors. theta energy: -75.484 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: 5, replica: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -918.185723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.185723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.585723 (E_RNA) where: Base-Base interactions energy: -569.252 where: short stacking energy: -254.588 Base-Backbone interact. energy: -1.077 local terms energy: -254.256944 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -46.534 flat angles C4'-P-C4' energy: -57.725 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -72.524 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: 6, replica: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -880.293369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.293369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.893369 (E_RNA) where: Base-Base interactions energy: -553.292 where: short stacking energy: -235.011 Base-Backbone interact. energy: 1.978 local terms energy: -242.578855 where: bonds (distance) C4'-P energy: -40.207 bonds (distance) P-C4' energy: -51.933 flat angles C4'-P-C4' energy: -58.065 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -60.770 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: 469 Temperature: 1.200000 Total energy: -836.991701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.991701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.191701 (E_RNA) where: Base-Base interactions energy: -523.390 where: short stacking energy: -225.686 Base-Backbone interact. energy: 0.721 local terms energy: -222.522975 where: bonds (distance) C4'-P energy: -37.794 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -46.458 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -61.049 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: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -683.792493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.792493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.192493 (E_RNA) where: Base-Base interactions energy: -369.784 where: short stacking energy: -158.100 Base-Backbone interact. energy: -1.207 local terms energy: -219.202331 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -48.651 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -36.760 tors. eta vs tors. theta energy: -39.902 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: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -740.098431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.098431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.098432 (E_RNA) where: Base-Base interactions energy: -431.261 where: short stacking energy: -193.522 Base-Backbone interact. energy: 0.659 local terms energy: -219.496078 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -35.207 flat angles C4'-P-C4' energy: -56.025 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -47.678 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: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -646.323903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.323903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.523903 (E_RNA) where: Base-Base interactions energy: -365.028 where: short stacking energy: -146.667 Base-Backbone interact. energy: 2.063 local terms energy: -191.559525 where: bonds (distance) C4'-P energy: -42.833 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -47.076 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -34.104 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: 1, replica: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1037.441154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.441154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.841154 (E_RNA) where: Base-Base interactions energy: -658.458 where: short stacking energy: -284.146 Base-Backbone interact. energy: 0.183 local terms energy: -285.565743 where: bonds (distance) C4'-P energy: -44.880 bonds (distance) P-C4' energy: -54.031 flat angles C4'-P-C4' energy: -59.010 flat angles P-C4'-P energy: -41.998 tors. eta vs tors. theta energy: -85.647 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: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1007.212063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.212063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.412063 (E_RNA) where: Base-Base interactions energy: -626.340 where: short stacking energy: -278.591 Base-Backbone interact. energy: -2.532 local terms energy: -286.539798 where: bonds (distance) C4'-P energy: -53.585 bonds (distance) P-C4' energy: -52.926 flat angles C4'-P-C4' energy: -54.600 flat angles P-C4'-P energy: -41.308 tors. eta vs tors. theta energy: -84.120 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: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1011.353506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.353506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.753506 (E_RNA) where: Base-Base interactions energy: -630.571 where: short stacking energy: -279.609 Base-Backbone interact. energy: -0.411 local terms energy: -286.771836 where: bonds (distance) C4'-P energy: -50.092 bonds (distance) P-C4' energy: -52.882 flat angles C4'-P-C4' energy: -61.036 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -84.836 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: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -978.030693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.030693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.830693 (E_RNA) where: Base-Base interactions energy: -638.327 where: short stacking energy: -265.088 Base-Backbone interact. energy: 1.192 local terms energy: -252.695169 where: bonds (distance) C4'-P energy: -45.742 bonds (distance) P-C4' energy: -51.317 flat angles C4'-P-C4' energy: -52.736 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -73.512 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: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -885.700858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.700858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.100858 (E_RNA) where: Base-Base interactions energy: -537.706 where: short stacking energy: -239.795 Base-Backbone interact. energy: 0.812 local terms energy: -255.206594 where: bonds (distance) C4'-P energy: -36.554 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -53.117 flat angles P-C4'-P energy: -41.190 tors. eta vs tors. theta energy: -76.422 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: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -885.156896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.156896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.156896 (E_RNA) where: Base-Base interactions energy: -535.138 where: short stacking energy: -237.212 Base-Backbone interact. energy: -2.710 local terms energy: -257.307920 where: bonds (distance) C4'-P energy: -47.264 bonds (distance) P-C4' energy: -48.789 flat angles C4'-P-C4' energy: -58.675 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -73.430 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: 7, replica: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -835.634039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.634039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.034039 (E_RNA) where: Base-Base interactions energy: -500.698 where: short stacking energy: -198.778 Base-Backbone interact. energy: -0.690 local terms energy: -240.645611 where: bonds (distance) C4'-P energy: -48.481 bonds (distance) P-C4' energy: -56.076 flat angles C4'-P-C4' energy: -51.694 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -53.692 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: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -680.431024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.431024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.631024 (E_RNA) where: Base-Base interactions energy: -389.691 where: short stacking energy: -165.988 Base-Backbone interact. energy: 0.123 local terms energy: -199.062341 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -38.722 flat angles C4'-P-C4' energy: -44.905 flat angles P-C4'-P energy: -38.528 tors. eta vs tors. theta energy: -32.899 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: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -724.785611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.785611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.785611 (E_RNA) where: Base-Base interactions energy: -422.913 where: short stacking energy: -182.122 Base-Backbone interact. energy: -1.090 local terms energy: -210.782990 where: bonds (distance) C4'-P energy: -46.047 bonds (distance) P-C4' energy: -49.648 flat angles C4'-P-C4' energy: -37.095 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -45.812 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: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -648.442908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.442908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.642908 (E_RNA) where: Base-Base interactions energy: -364.071 where: short stacking energy: -170.445 Base-Backbone interact. energy: 0.963 local terms energy: -193.534795 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -36.323 tors. eta vs tors. theta energy: -37.182 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: 1, replica: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1052.534151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.534151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.734151 (E_RNA) where: Base-Base interactions energy: -675.100 where: short stacking energy: -293.445 Base-Backbone interact. energy: 1.031 local terms energy: -286.664950 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -50.253 flat angles C4'-P-C4' energy: -66.472 flat angles P-C4'-P energy: -41.896 tors. eta vs tors. theta energy: -89.153 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: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1040.706136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.706136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.106136 (E_RNA) where: Base-Base interactions energy: -644.271 where: short stacking energy: -295.643 Base-Backbone interact. energy: -0.365 local terms energy: -302.470691 where: bonds (distance) C4'-P energy: -52.571 bonds (distance) P-C4' energy: -55.123 flat angles C4'-P-C4' energy: -67.118 flat angles P-C4'-P energy: -42.603 tors. eta vs tors. theta energy: -85.055 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: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -994.921830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.921830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.321830 (E_RNA) where: Base-Base interactions energy: -622.050 where: short stacking energy: -254.159 Base-Backbone interact. energy: -0.976 local terms energy: -278.295623 where: bonds (distance) C4'-P energy: -51.727 bonds (distance) P-C4' energy: -49.803 flat angles C4'-P-C4' energy: -62.989 flat angles P-C4'-P energy: -35.224 tors. eta vs tors. theta energy: -78.553 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: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -966.101825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.101825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.101825 (E_RNA) where: Base-Base interactions energy: -606.606 where: short stacking energy: -266.552 Base-Backbone interact. energy: -0.060 local terms energy: -269.434894 where: bonds (distance) C4'-P energy: -51.283 bonds (distance) P-C4' energy: -47.070 flat angles C4'-P-C4' energy: -54.600 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -80.955 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: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -920.033887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.033887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.433887 (E_RNA) where: Base-Base interactions energy: -560.444 where: short stacking energy: -249.611 Base-Backbone interact. energy: -0.125 local terms energy: -265.865258 where: bonds (distance) C4'-P energy: -48.874 bonds (distance) P-C4' energy: -37.965 flat angles C4'-P-C4' energy: -50.669 flat angles P-C4'-P energy: -41.418 tors. eta vs tors. theta energy: -86.939 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: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -883.053784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.053784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.453784 (E_RNA) where: Base-Base interactions energy: -529.120 where: short stacking energy: -240.558 Base-Backbone interact. energy: -0.239 local terms energy: -260.095618 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -54.332 flat angles C4'-P-C4' energy: -54.290 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -77.892 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: 7, replica: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -806.776664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.776664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.176664 (E_RNA) where: Base-Base interactions energy: -487.549 where: short stacking energy: -216.486 Base-Backbone interact. energy: -0.279 local terms energy: -225.349092 where: bonds (distance) C4'-P energy: -50.575 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -53.128 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -56.187 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: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -720.011561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.011561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.211561 (E_RNA) where: Base-Base interactions energy: -404.761 where: short stacking energy: -189.102 Base-Backbone interact. energy: -1.621 local terms energy: -221.828692 where: bonds (distance) C4'-P energy: -43.854 bonds (distance) P-C4' energy: -48.293 flat angles C4'-P-C4' energy: -47.698 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -51.127 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: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -636.282638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.282638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.482638 (E_RNA) where: Base-Base interactions energy: -346.048 where: short stacking energy: -150.853 Base-Backbone interact. energy: -0.461 local terms energy: -197.973940 where: bonds (distance) C4'-P energy: -48.308 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -43.613 flat angles P-C4'-P energy: -38.905 tors. eta vs tors. theta energy: -25.434 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: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -630.947503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.947503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.147503 (E_RNA) where: Base-Base interactions energy: -349.040 where: short stacking energy: -151.816 Base-Backbone interact. energy: 1.371 local terms energy: -191.478600 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -43.802 flat angles P-C4'-P energy: -36.787 tors. eta vs tors. theta energy: -24.790 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: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1048.865271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.865271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.265271 (E_RNA) where: Base-Base interactions energy: -643.273 where: short stacking energy: -297.943 Base-Backbone interact. energy: 0.403 local terms energy: -312.395531 where: bonds (distance) C4'-P energy: -56.104 bonds (distance) P-C4' energy: -59.100 flat angles C4'-P-C4' energy: -56.727 flat angles P-C4'-P energy: -52.336 tors. eta vs tors. theta energy: -88.129 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: 2, replica: 3 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1019.335143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.335143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.735143 (E_RNA) where: Base-Base interactions energy: -623.597 where: short stacking energy: -273.436 Base-Backbone interact. energy: 0.607 local terms energy: -302.745263 where: bonds (distance) C4'-P energy: -54.013 bonds (distance) P-C4' energy: -62.470 flat angles C4'-P-C4' energy: -58.056 flat angles P-C4'-P energy: -47.995 tors. eta vs tors. theta energy: -80.211 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: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -999.666027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.666027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.066027 (E_RNA) where: Base-Base interactions energy: -624.447 where: short stacking energy: -270.897 Base-Backbone interact. energy: -1.519 local terms energy: -280.099862 where: bonds (distance) C4'-P energy: -49.899 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -63.309 flat angles P-C4'-P energy: -38.287 tors. eta vs tors. theta energy: -80.779 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: 4, replica: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -974.044649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.044649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.244649 (E_RNA) where: Base-Base interactions energy: -615.386 where: short stacking energy: -243.214 Base-Backbone interact. energy: -0.291 local terms energy: -266.567397 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -58.404 flat angles P-C4'-P energy: -47.316 tors. eta vs tors. theta energy: -70.146 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: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -928.015443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.015443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.015443 (E_RNA) where: Base-Base interactions energy: -558.385 where: short stacking energy: -255.561 Base-Backbone interact. energy: -0.374 local terms energy: -279.256911 where: bonds (distance) C4'-P energy: -54.622 bonds (distance) P-C4' energy: -47.484 flat angles C4'-P-C4' energy: -55.708 flat angles P-C4'-P energy: -46.597 tors. eta vs tors. theta energy: -74.846 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: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -881.072776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.072776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.272776 (E_RNA) where: Base-Base interactions energy: -545.005 where: short stacking energy: -228.409 Base-Backbone interact. energy: 0.391 local terms energy: -244.658718 where: bonds (distance) C4'-P energy: -48.204 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -56.656 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -65.411 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: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -782.868002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.868002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.868002 (E_RNA) where: Base-Base interactions energy: -462.564 where: short stacking energy: -198.087 Base-Backbone interact. energy: -0.621 local terms energy: -229.682659 where: bonds (distance) C4'-P energy: -33.882 bonds (distance) P-C4' energy: -46.173 flat angles C4'-P-C4' energy: -54.814 flat angles P-C4'-P energy: -35.695 tors. eta vs tors. theta energy: -59.118 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: 8, replica: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -718.073040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.073040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.473040 (E_RNA) where: Base-Base interactions energy: -409.515 where: short stacking energy: -171.692 Base-Backbone interact. energy: -0.787 local terms energy: -214.170550 where: bonds (distance) C4'-P energy: -51.493 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -47.425 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -39.849 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: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -617.955172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.955172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.355172 (E_RNA) where: Base-Base interactions energy: -344.271 where: short stacking energy: -141.041 Base-Backbone interact. energy: -0.411 local terms energy: -179.672998 where: bonds (distance) C4'-P energy: -34.059 bonds (distance) P-C4' energy: -49.950 flat angles C4'-P-C4' energy: -43.873 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -27.370 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: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -593.828769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.828769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.628769 (E_RNA) where: Base-Base interactions energy: -319.262 where: short stacking energy: -151.200 Base-Backbone interact. energy: -0.929 local terms energy: -185.437876 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -44.231 flat angles C4'-P-C4' energy: -46.645 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -25.196 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: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1057.960043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.960043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.160043 (E_RNA) where: Base-Base interactions energy: -668.714 where: short stacking energy: -304.094 Base-Backbone interact. energy: 1.392 local terms energy: -298.838152 where: bonds (distance) C4'-P energy: -54.683 bonds (distance) P-C4' energy: -46.661 flat angles C4'-P-C4' energy: -57.409 flat angles P-C4'-P energy: -46.485 tors. eta vs tors. theta energy: -93.601 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: 2, replica: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1016.136114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.136114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.536114 (E_RNA) where: Base-Base interactions energy: -645.409 where: short stacking energy: -287.279 Base-Backbone interact. energy: -0.571 local terms energy: -276.556516 where: bonds (distance) C4'-P energy: -52.809 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -60.077 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -90.232 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: 3, replica: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1006.638297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.638297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.038297 (E_RNA) where: Base-Base interactions energy: -621.892 where: short stacking energy: -271.152 Base-Backbone interact. energy: -0.481 local terms energy: -290.665277 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -65.053 flat angles C4'-P-C4' energy: -61.751 flat angles P-C4'-P energy: -38.845 tors. eta vs tors. theta energy: -80.648 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: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -974.274137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.274137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.874137 (E_RNA) where: Base-Base interactions energy: -618.240 where: short stacking energy: -285.110 Base-Backbone interact. energy: -0.665 local terms energy: -268.969355 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -49.815 flat angles C4'-P-C4' energy: -60.242 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -79.321 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: 5, replica: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -941.410102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.410102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.610102 (E_RNA) where: Base-Base interactions energy: -579.211 where: short stacking energy: -255.543 Base-Backbone interact. energy: -0.079 local terms energy: -270.320254 where: bonds (distance) C4'-P energy: -54.620 bonds (distance) P-C4' energy: -50.569 flat angles C4'-P-C4' energy: -57.966 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -73.584 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: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -891.826456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.826456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.026456 (E_RNA) where: Base-Base interactions energy: -537.587 where: short stacking energy: -241.795 Base-Backbone interact. energy: 0.383 local terms energy: -262.822713 where: bonds (distance) C4'-P energy: -40.548 bonds (distance) P-C4' energy: -54.630 flat angles C4'-P-C4' energy: -57.851 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -73.169 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: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -790.921456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.921456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.321456 (E_RNA) where: Base-Base interactions energy: -465.582 where: short stacking energy: -189.012 Base-Backbone interact. energy: 0.212 local terms energy: -231.951505 where: bonds (distance) C4'-P energy: -53.138 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -52.959 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -54.857 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: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -739.252865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.252865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.652865 (E_RNA) where: Base-Base interactions energy: -421.362 where: short stacking energy: -176.113 Base-Backbone interact. energy: -0.630 local terms energy: -223.660397 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -52.392 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -49.729 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: 2 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -626.690330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.690330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.290330 (E_RNA) where: Base-Base interactions energy: -349.920 where: short stacking energy: -158.404 Base-Backbone interact. energy: 0.235 local terms energy: -190.605708 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -46.301 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -35.191 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: 10, replica: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -616.261810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.261810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.461810 (E_RNA) where: Base-Base interactions energy: -326.689 where: short stacking energy: -159.870 Base-Backbone interact. energy: -0.794 local terms energy: -196.978844 where: bonds (distance) C4'-P energy: -48.158 bonds (distance) P-C4' energy: -39.568 flat angles C4'-P-C4' energy: -42.453 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -40.503 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: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1044.802811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.802811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.202811 (E_RNA) where: Base-Base interactions energy: -650.557 where: short stacking energy: -278.552 Base-Backbone interact. energy: -1.108 local terms energy: -299.537748 where: bonds (distance) C4'-P energy: -53.368 bonds (distance) P-C4' energy: -55.325 flat angles C4'-P-C4' energy: -59.615 flat angles P-C4'-P energy: -41.462 tors. eta vs tors. theta energy: -89.767 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: 2, replica: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1037.004772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.004772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.404772 (E_RNA) where: Base-Base interactions energy: -645.140 where: short stacking energy: -281.366 Base-Backbone interact. energy: -0.399 local terms energy: -297.865240 where: bonds (distance) C4'-P energy: -56.993 bonds (distance) P-C4' energy: -53.106 flat angles C4'-P-C4' energy: -61.386 flat angles P-C4'-P energy: -39.282 tors. eta vs tors. theta energy: -87.099 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: 3, replica: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -973.907726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.907726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.307726 (E_RNA) where: Base-Base interactions energy: -606.892 where: short stacking energy: -263.522 Base-Backbone interact. energy: -1.029 local terms energy: -272.386769 where: bonds (distance) C4'-P energy: -48.007 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -57.040 flat angles P-C4'-P energy: -41.631 tors. eta vs tors. theta energy: -78.212 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: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -985.604762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.604762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.004762 (E_RNA) where: Base-Base interactions energy: -625.533 where: short stacking energy: -275.530 Base-Backbone interact. energy: -1.517 local terms energy: -264.954771 where: bonds (distance) C4'-P energy: -55.071 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -52.434 flat angles P-C4'-P energy: -38.538 tors. eta vs tors. theta energy: -73.881 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: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -896.042426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.042426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.442426 (E_RNA) where: Base-Base interactions energy: -537.849 where: short stacking energy: -242.488 Base-Backbone interact. energy: -1.207 local terms energy: -263.387006 where: bonds (distance) C4'-P energy: -51.600 bonds (distance) P-C4' energy: -50.202 flat angles C4'-P-C4' energy: -59.183 flat angles P-C4'-P energy: -38.003 tors. eta vs tors. theta energy: -64.400 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: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -848.235256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.235256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.035256 (E_RNA) where: Base-Base interactions energy: -515.532 where: short stacking energy: -240.385 Base-Backbone interact. energy: -0.679 local terms energy: -243.823873 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -58.030 flat angles C4'-P-C4' energy: -52.184 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -68.181 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: 7, replica: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -746.071113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.071113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.671113 (E_RNA) where: Base-Base interactions energy: -430.539 where: short stacking energy: -194.678 Base-Backbone interact. energy: -1.405 local terms energy: -227.726959 where: bonds (distance) C4'-P energy: -51.125 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -53.061 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -51.309 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: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -795.439267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.439267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.039267 (E_RNA) where: Base-Base interactions energy: -489.088 where: short stacking energy: -200.726 Base-Backbone interact. energy: -0.933 local terms energy: -219.017945 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -56.999 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -52.404 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: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -627.144719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.144719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.944719 (E_RNA) where: Base-Base interactions energy: -330.042 where: short stacking energy: -137.842 Base-Backbone interact. energy: -1.867 local terms energy: -207.035757 where: bonds (distance) C4'-P energy: -56.327 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -40.212 flat angles P-C4'-P energy: -35.388 tors. eta vs tors. theta energy: -31.257 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: 474 Temperature: 1.350000 Total energy: -567.231560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.231560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.631560 (E_RNA) where: Base-Base interactions energy: -297.517 where: short stacking energy: -132.983 Base-Backbone interact. energy: 1.303 local terms energy: -177.417793 where: bonds (distance) C4'-P energy: -32.443 bonds (distance) P-C4' energy: -49.026 flat angles C4'-P-C4' energy: -49.141 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -22.889 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: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1066.166485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.166485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.566485 (E_RNA) where: Base-Base interactions energy: -669.044 where: short stacking energy: -315.849 Base-Backbone interact. energy: -1.424 local terms energy: -302.098525 where: bonds (distance) C4'-P energy: -58.135 bonds (distance) P-C4' energy: -56.950 flat angles C4'-P-C4' energy: -63.051 flat angles P-C4'-P energy: -35.019 tors. eta vs tors. theta energy: -88.942 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: 2, replica: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1048.784145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.784145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.184145 (E_RNA) where: Base-Base interactions energy: -661.263 where: short stacking energy: -282.204 Base-Backbone interact. energy: 0.713 local terms energy: -294.634626 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -58.790 flat angles C4'-P-C4' energy: -60.199 flat angles P-C4'-P energy: -41.067 tors. eta vs tors. theta energy: -89.692 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: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -972.499265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.499265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.899265 (E_RNA) where: Base-Base interactions energy: -608.675 where: short stacking energy: -247.477 Base-Backbone interact. energy: -0.305 local terms energy: -269.919317 where: bonds (distance) C4'-P energy: -50.410 bonds (distance) P-C4' energy: -56.855 flat angles C4'-P-C4' energy: -55.167 flat angles P-C4'-P energy: -38.497 tors. eta vs tors. theta energy: -68.990 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: 4, replica: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -994.181774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.181774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.581774 (E_RNA) where: Base-Base interactions energy: -615.911 where: short stacking energy: -269.499 Base-Backbone interact. energy: -1.159 local terms energy: -283.512401 where: bonds (distance) C4'-P energy: -46.219 bonds (distance) P-C4' energy: -52.686 flat angles C4'-P-C4' energy: -63.324 flat angles P-C4'-P energy: -41.369 tors. eta vs tors. theta energy: -79.915 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: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -909.151765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.151765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.351765 (E_RNA) where: Base-Base interactions energy: -556.813 where: short stacking energy: -240.821 Base-Backbone interact. energy: -0.882 local terms energy: -259.656211 where: bonds (distance) C4'-P energy: -53.325 bonds (distance) P-C4' energy: -47.464 flat angles C4'-P-C4' energy: -43.861 flat angles P-C4'-P energy: -42.982 tors. eta vs tors. theta energy: -72.024 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: 6, replica: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -856.992711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.992711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.392711 (E_RNA) where: Base-Base interactions energy: -510.221 where: short stacking energy: -234.199 Base-Backbone interact. energy: -0.309 local terms energy: -252.861977 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -51.089 flat angles C4'-P-C4' energy: -51.345 flat angles P-C4'-P energy: -35.048 tors. eta vs tors. theta energy: -71.851 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: 7, replica: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -777.696207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.696207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.496207 (E_RNA) where: Base-Base interactions energy: -445.650 where: short stacking energy: -199.759 Base-Backbone interact. energy: 0.609 local terms energy: -244.454630 where: bonds (distance) C4'-P energy: -51.302 bonds (distance) P-C4' energy: -48.241 flat angles C4'-P-C4' energy: -56.456 flat angles P-C4'-P energy: -35.969 tors. eta vs tors. theta energy: -52.487 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: 8, replica: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -795.396655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.396655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.796655 (E_RNA) where: Base-Base interactions energy: -469.812 where: short stacking energy: -182.140 Base-Backbone interact. energy: -0.119 local terms energy: -231.865333 where: bonds (distance) C4'-P energy: -49.807 bonds (distance) P-C4' energy: -54.867 flat angles C4'-P-C4' energy: -42.435 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -50.289 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: 475 Temperature: 1.300000 Total energy: -627.432446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.432446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.232446 (E_RNA) where: Base-Base interactions energy: -343.978 where: short stacking energy: -155.009 Base-Backbone interact. energy: -0.070 local terms energy: -204.184598 where: bonds (distance) C4'-P energy: -42.521 bonds (distance) P-C4' energy: -54.329 flat angles C4'-P-C4' energy: -44.420 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -34.002 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: 475 Temperature: 1.350000 Total energy: -576.063303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.063303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.463303 (E_RNA) where: Base-Base interactions energy: -294.957 where: short stacking energy: -130.876 Base-Backbone interact. energy: -0.350 local terms energy: -187.156850 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -43.752 flat angles C4'-P-C4' energy: -45.964 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -27.220 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: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1067.537948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.537948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.937948 (E_RNA) where: Base-Base interactions energy: -665.504 where: short stacking energy: -307.076 Base-Backbone interact. energy: -0.873 local terms energy: -307.560633 where: bonds (distance) C4'-P energy: -54.733 bonds (distance) P-C4' energy: -54.168 flat angles C4'-P-C4' energy: -62.072 flat angles P-C4'-P energy: -46.936 tors. eta vs tors. theta energy: -89.652 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: 2, replica: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1032.630980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.630980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.030980 (E_RNA) where: Base-Base interactions energy: -649.341 where: short stacking energy: -285.551 Base-Backbone interact. energy: -1.406 local terms energy: -288.283934 where: bonds (distance) C4'-P energy: -55.082 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -62.574 flat angles P-C4'-P energy: -44.175 tors. eta vs tors. theta energy: -87.184 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: 3, replica: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1010.742691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.742691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.942691 (E_RNA) where: Base-Base interactions energy: -621.113 where: short stacking energy: -273.410 Base-Backbone interact. energy: -0.725 local terms energy: -297.104284 where: bonds (distance) C4'-P energy: -56.698 bonds (distance) P-C4' energy: -53.725 flat angles C4'-P-C4' energy: -61.184 flat angles P-C4'-P energy: -42.800 tors. eta vs tors. theta energy: -82.698 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: 4, replica: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -959.578342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.578342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.778342 (E_RNA) where: Base-Base interactions energy: -589.946 where: short stacking energy: -258.936 Base-Backbone interact. energy: -1.689 local terms energy: -276.143732 where: bonds (distance) C4'-P energy: -47.527 bonds (distance) P-C4' energy: -48.979 flat angles C4'-P-C4' energy: -65.229 flat angles P-C4'-P energy: -36.185 tors. eta vs tors. theta energy: -78.224 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: 5, replica: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -968.159346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.159346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.559346 (E_RNA) where: Base-Base interactions energy: -621.244 where: short stacking energy: -269.654 Base-Backbone interact. energy: -0.209 local terms energy: -253.106530 where: bonds (distance) C4'-P energy: -47.217 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -46.044 flat angles P-C4'-P energy: -35.052 tors. eta vs tors. theta energy: -82.414 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: 6, replica: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -869.435937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.435937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.435937 (E_RNA) where: Base-Base interactions energy: -530.647 where: short stacking energy: -228.275 Base-Backbone interact. energy: -0.244 local terms energy: -248.544778 where: bonds (distance) C4'-P energy: -48.108 bonds (distance) P-C4' energy: -48.255 flat angles C4'-P-C4' energy: -48.443 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -75.771 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: 7, replica: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -815.257505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.257505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.457505 (E_RNA) where: Base-Base interactions energy: -482.516 where: short stacking energy: -199.180 Base-Backbone interact. energy: -1.108 local terms energy: -239.833591 where: bonds (distance) C4'-P energy: -50.101 bonds (distance) P-C4' energy: -47.361 flat angles C4'-P-C4' energy: -45.900 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -63.920 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: 8, replica: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -734.844045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.844045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.844045 (E_RNA) where: Base-Base interactions energy: -415.123 where: short stacking energy: -180.408 Base-Backbone interact. energy: -0.113 local terms energy: -229.608379 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -48.810 flat angles C4'-P-C4' energy: -50.091 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -52.971 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: 476 Temperature: 1.300000 Total energy: -640.688056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.688056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.088056 (E_RNA) where: Base-Base interactions energy: -342.827 where: short stacking energy: -130.069 Base-Backbone interact. energy: -1.678 local terms energy: -202.583070 where: bonds (distance) C4'-P energy: -43.682 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -52.752 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -29.813 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: 476 Temperature: 1.350000 Total energy: -569.982608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.982608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.982608 (E_RNA) where: Base-Base interactions energy: -286.029 where: short stacking energy: -116.995 Base-Backbone interact. energy: -1.188 local terms energy: -192.765793 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -43.135 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -39.163 tors. eta vs tors. theta energy: -24.636 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: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1060.450426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.450426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.650426 (E_RNA) where: Base-Base interactions energy: -655.567 where: short stacking energy: -288.434 Base-Backbone interact. energy: -1.360 local terms energy: -311.723294 where: bonds (distance) C4'-P energy: -54.185 bonds (distance) P-C4' energy: -58.080 flat angles C4'-P-C4' energy: -65.981 flat angles P-C4'-P energy: -45.309 tors. eta vs tors. theta energy: -88.169 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: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1015.853687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.853687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.053687 (E_RNA) where: Base-Base interactions energy: -632.385 where: short stacking energy: -279.560 Base-Backbone interact. energy: -1.853 local terms energy: -289.815836 where: bonds (distance) C4'-P energy: -46.546 bonds (distance) P-C4' energy: -52.675 flat angles C4'-P-C4' energy: -63.928 flat angles P-C4'-P energy: -43.940 tors. eta vs tors. theta energy: -82.726 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: 3, replica: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1011.457207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.457207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.857207 (E_RNA) where: Base-Base interactions energy: -626.503 where: short stacking energy: -272.871 Base-Backbone interact. energy: -0.302 local terms energy: -291.051828 where: bonds (distance) C4'-P energy: -51.025 bonds (distance) P-C4' energy: -53.750 flat angles C4'-P-C4' energy: -59.001 flat angles P-C4'-P energy: -43.232 tors. eta vs tors. theta energy: -84.044 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: 4, replica: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1004.688726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.688726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.888726 (E_RNA) where: Base-Base interactions energy: -614.375 where: short stacking energy: -268.367 Base-Backbone interact. energy: -0.724 local terms energy: -297.788828 where: bonds (distance) C4'-P energy: -52.725 bonds (distance) P-C4' energy: -52.220 flat angles C4'-P-C4' energy: -63.342 flat angles P-C4'-P energy: -43.264 tors. eta vs tors. theta energy: -86.238 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: 5, replica: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -960.224359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.224359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.224359 (E_RNA) where: Base-Base interactions energy: -592.345 where: short stacking energy: -247.085 Base-Backbone interact. energy: -0.376 local terms energy: -277.504325 where: bonds (distance) C4'-P energy: -47.625 bonds (distance) P-C4' energy: -59.724 flat angles C4'-P-C4' energy: -53.545 flat angles P-C4'-P energy: -43.579 tors. eta vs tors. theta energy: -73.032 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: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -896.484584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.484584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.884584 (E_RNA) where: Base-Base interactions energy: -554.834 where: short stacking energy: -250.137 Base-Backbone interact. energy: -0.404 local terms energy: -247.646249 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -55.823 flat angles P-C4'-P energy: -36.826 tors. eta vs tors. theta energy: -75.717 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: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -822.733976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.733976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.733976 (E_RNA) where: Base-Base interactions energy: -493.344 where: short stacking energy: -201.286 Base-Backbone interact. energy: 1.035 local terms energy: -240.425170 where: bonds (distance) C4'-P energy: -48.167 bonds (distance) P-C4' energy: -55.303 flat angles C4'-P-C4' energy: -45.655 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -60.081 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: 8, replica: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -727.059196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.059196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.059196 (E_RNA) where: Base-Base interactions energy: -419.156 where: short stacking energy: -194.273 Base-Backbone interact. energy: 0.298 local terms energy: -218.201010 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -56.755 flat angles C4'-P-C4' energy: -44.002 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -52.920 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: 477 Temperature: 1.300000 Total energy: -666.074153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.074153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.074153 (E_RNA) where: Base-Base interactions energy: -383.624 where: short stacking energy: -158.166 Base-Backbone interact. energy: -0.597 local terms energy: -191.852943 where: bonds (distance) C4'-P energy: -41.913 bonds (distance) P-C4' energy: -48.015 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -28.665 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: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -552.159628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.159628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.559628 (E_RNA) where: Base-Base interactions energy: -292.090 where: short stacking energy: -135.279 Base-Backbone interact. energy: -0.760 local terms energy: -165.709347 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -31.539 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: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1054.090792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.090792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.490792 (E_RNA) where: Base-Base interactions energy: -649.308 where: short stacking energy: -289.688 Base-Backbone interact. energy: -0.723 local terms energy: -310.459142 where: bonds (distance) C4'-P energy: -57.273 bonds (distance) P-C4' energy: -55.709 flat angles C4'-P-C4' energy: -63.648 flat angles P-C4'-P energy: -43.506 tors. eta vs tors. theta energy: -90.324 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: 2, replica: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1019.399557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.399557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.799557 (E_RNA) where: Base-Base interactions energy: -633.738 where: short stacking energy: -268.879 Base-Backbone interact. energy: -0.888 local terms energy: -291.174286 where: bonds (distance) C4'-P energy: -55.276 bonds (distance) P-C4' energy: -53.513 flat angles C4'-P-C4' energy: -59.709 flat angles P-C4'-P energy: -46.998 tors. eta vs tors. theta energy: -75.678 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: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1017.660453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.660453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.060453 (E_RNA) where: Base-Base interactions energy: -640.213 where: short stacking energy: -283.397 Base-Backbone interact. energy: -0.340 local terms energy: -283.508009 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -55.521 flat angles C4'-P-C4' energy: -60.631 flat angles P-C4'-P energy: -38.922 tors. eta vs tors. theta energy: -83.902 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: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -971.420559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.420559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.820559 (E_RNA) where: Base-Base interactions energy: -593.165 where: short stacking energy: -256.666 Base-Backbone interact. energy: -1.089 local terms energy: -283.566832 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -55.183 flat angles C4'-P-C4' energy: -63.359 flat angles P-C4'-P energy: -37.639 tors. eta vs tors. theta energy: -83.745 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: 5, replica: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -921.428888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.428888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.628888 (E_RNA) where: Base-Base interactions energy: -564.349 where: short stacking energy: -238.417 Base-Backbone interact. energy: -0.157 local terms energy: -265.122944 where: bonds (distance) C4'-P energy: -46.342 bonds (distance) P-C4' energy: -47.490 flat angles C4'-P-C4' energy: -56.330 flat angles P-C4'-P energy: -36.917 tors. eta vs tors. theta energy: -78.043 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: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -851.974969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.974969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.174969 (E_RNA) where: Base-Base interactions energy: -507.584 where: short stacking energy: -221.928 Base-Backbone interact. energy: -0.219 local terms energy: -252.372068 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -51.619 flat angles C4'-P-C4' energy: -50.429 flat angles P-C4'-P energy: -42.656 tors. eta vs tors. theta energy: -63.644 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: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -822.207630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.207630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.607630 (E_RNA) where: Base-Base interactions energy: -481.999 where: short stacking energy: -210.537 Base-Backbone interact. energy: -0.293 local terms energy: -246.315442 where: bonds (distance) C4'-P energy: -47.729 bonds (distance) P-C4' energy: -50.665 flat angles C4'-P-C4' energy: -52.875 flat angles P-C4'-P energy: -35.983 tors. eta vs tors. theta energy: -59.064 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: 10 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -716.597399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.597399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.597399 (E_RNA) where: Base-Base interactions energy: -421.973 where: short stacking energy: -181.512 Base-Backbone interact. energy: 1.389 local terms energy: -206.013358 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -39.169 flat angles C4'-P-C4' energy: -45.639 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -48.020 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: 478 Temperature: 1.300000 Total energy: -665.369079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.369079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.769079 (E_RNA) where: Base-Base interactions energy: -373.306 where: short stacking energy: -171.291 Base-Backbone interact. energy: -1.002 local terms energy: -197.461319 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -40.273 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -50.501 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: 478 Temperature: 1.350000 Total energy: -562.469434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.469434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.869434 (E_RNA) where: Base-Base interactions energy: -300.350 where: short stacking energy: -143.454 Base-Backbone interact. energy: -1.881 local terms energy: -175.638055 where: bonds (distance) C4'-P energy: -49.986 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -33.555 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: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1063.881105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.881105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.081105 (E_RNA) where: Base-Base interactions energy: -668.353 where: short stacking energy: -295.144 Base-Backbone interact. energy: 0.641 local terms energy: -304.368785 where: bonds (distance) C4'-P energy: -52.856 bonds (distance) P-C4' energy: -55.593 flat angles C4'-P-C4' energy: -65.817 flat angles P-C4'-P energy: -42.942 tors. eta vs tors. theta energy: -87.160 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: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1041.331025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.331025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.531025 (E_RNA) where: Base-Base interactions energy: -643.185 where: short stacking energy: -281.064 Base-Backbone interact. energy: -0.988 local terms energy: -305.357577 where: bonds (distance) C4'-P energy: -48.791 bonds (distance) P-C4' energy: -55.998 flat angles C4'-P-C4' energy: -63.834 flat angles P-C4'-P energy: -45.476 tors. eta vs tors. theta energy: -91.259 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: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1009.349258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.349258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.549258 (E_RNA) where: Base-Base interactions energy: -640.491 where: short stacking energy: -293.837 Base-Backbone interact. energy: -0.723 local terms energy: -276.334421 where: bonds (distance) C4'-P energy: -53.199 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -57.968 flat angles P-C4'-P energy: -40.667 tors. eta vs tors. theta energy: -81.277 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: 4, replica: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -985.230111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.230111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.430111 (E_RNA) where: Base-Base interactions energy: -610.332 where: short stacking energy: -251.261 Base-Backbone interact. energy: 0.065 local terms energy: -283.163233 where: bonds (distance) C4'-P energy: -47.903 bonds (distance) P-C4' energy: -51.782 flat angles C4'-P-C4' energy: -59.538 flat angles P-C4'-P energy: -46.404 tors. eta vs tors. theta energy: -77.536 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: 5, replica: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -934.847091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.847091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.247091 (E_RNA) where: Base-Base interactions energy: -574.891 where: short stacking energy: -234.567 Base-Backbone interact. energy: -1.321 local terms energy: -265.035722 where: bonds (distance) C4'-P energy: -54.712 bonds (distance) P-C4' energy: -41.679 flat angles C4'-P-C4' energy: -55.502 flat angles P-C4'-P energy: -35.336 tors. eta vs tors. theta energy: -77.806 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: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -859.645591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.645591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.645591 (E_RNA) where: Base-Base interactions energy: -513.047 where: short stacking energy: -228.220 Base-Backbone interact. energy: -0.086 local terms energy: -256.512501 where: bonds (distance) C4'-P energy: -53.709 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -58.220 flat angles P-C4'-P energy: -38.276 tors. eta vs tors. theta energy: -62.493 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: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -802.146682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.146682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.546682 (E_RNA) where: Base-Base interactions energy: -486.790 where: short stacking energy: -212.524 Base-Backbone interact. energy: -0.203 local terms energy: -221.554277 where: bonds (distance) C4'-P energy: -51.841 bonds (distance) P-C4' energy: -47.811 flat angles C4'-P-C4' energy: -43.458 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -55.026 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: 10 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -726.565141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.565141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.565141 (E_RNA) where: Base-Base interactions energy: -405.157 where: short stacking energy: -162.008 Base-Backbone interact. energy: 0.877 local terms energy: -232.284968 where: bonds (distance) C4'-P energy: -58.831 bonds (distance) P-C4' energy: -48.382 flat angles C4'-P-C4' energy: -38.604 flat angles P-C4'-P energy: -38.287 tors. eta vs tors. theta energy: -48.181 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: 479 Temperature: 1.300000 Total energy: -647.452030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.452030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.452030 (E_RNA) where: Base-Base interactions energy: -376.792 where: short stacking energy: -155.804 Base-Backbone interact. energy: 6.631 local terms energy: -187.290824 where: bonds (distance) C4'-P energy: -48.348 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -33.869 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: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -589.692258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.692258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.092258 (E_RNA) where: Base-Base interactions energy: -315.347 where: short stacking energy: -138.067 Base-Backbone interact. energy: -2.372 local terms energy: -178.374113 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -21.152 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: 480 Temperature: 0.900000 Total energy: -1053.423835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.423835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.823835 (E_RNA) where: Base-Base interactions energy: -658.319 where: short stacking energy: -293.545 Base-Backbone interact. energy: -0.480 local terms energy: -301.024296 where: bonds (distance) C4'-P energy: -51.654 bonds (distance) P-C4' energy: -51.460 flat angles C4'-P-C4' energy: -62.573 flat angles P-C4'-P energy: -43.707 tors. eta vs tors. theta energy: -91.629 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: 2, replica: 8 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1047.770564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.770564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.170564 (E_RNA) where: Base-Base interactions energy: -670.729 where: short stacking energy: -290.307 Base-Backbone interact. energy: 0.112 local terms energy: -283.553958 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -53.091 flat angles C4'-P-C4' energy: -59.523 flat angles P-C4'-P energy: -38.874 tors. eta vs tors. theta energy: -84.371 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: 3, replica: 9 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1004.585389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.585389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.985389 (E_RNA) where: Base-Base interactions energy: -629.531 where: short stacking energy: -280.072 Base-Backbone interact. energy: 0.929 local terms energy: -282.383062 where: bonds (distance) C4'-P energy: -46.442 bonds (distance) P-C4' energy: -51.271 flat angles C4'-P-C4' energy: -60.295 flat angles P-C4'-P energy: -43.027 tors. eta vs tors. theta energy: -81.348 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: 4, replica: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -980.466244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.466244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.866244 (E_RNA) where: Base-Base interactions energy: -612.838 where: short stacking energy: -271.357 Base-Backbone interact. energy: -1.150 local terms energy: -272.878695 where: bonds (distance) C4'-P energy: -50.142 bonds (distance) P-C4' energy: -46.802 flat angles C4'-P-C4' energy: -60.272 flat angles P-C4'-P energy: -32.171 tors. eta vs tors. theta energy: -83.493 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: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -890.316035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.316035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.716035 (E_RNA) where: Base-Base interactions energy: -543.006 where: short stacking energy: -242.838 Base-Backbone interact. energy: 6.638 local terms energy: -260.348076 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -58.855 flat angles P-C4'-P energy: -36.636 tors. eta vs tors. theta energy: -72.862 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: 6, replica: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -926.005760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.005760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.405760 (E_RNA) where: Base-Base interactions energy: -561.406 where: short stacking energy: -239.164 Base-Backbone interact. energy: -0.117 local terms energy: -270.882149 where: bonds (distance) C4'-P energy: -46.205 bonds (distance) P-C4' energy: -57.033 flat angles C4'-P-C4' energy: -50.476 flat angles P-C4'-P energy: -35.408 tors. eta vs tors. theta energy: -81.760 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: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -845.824995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.824995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.224995 (E_RNA) where: Base-Base interactions energy: -519.813 where: short stacking energy: -216.710 Base-Backbone interact. energy: -1.758 local terms energy: -230.653833 where: bonds (distance) C4'-P energy: -48.336 bonds (distance) P-C4' energy: -36.771 flat angles C4'-P-C4' energy: -45.830 flat angles P-C4'-P energy: -34.138 tors. eta vs tors. theta energy: -65.579 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: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -751.056959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.056959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.456959 (E_RNA) where: Base-Base interactions energy: -445.422 where: short stacking energy: -201.739 Base-Backbone interact. energy: -0.317 local terms energy: -211.718857 where: bonds (distance) C4'-P energy: -37.010 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -50.278 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -56.332 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: 480 Temperature: 1.300000 Total energy: -619.117996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.117996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.117996 (E_RNA) where: Base-Base interactions energy: -349.583 where: short stacking energy: -151.154 Base-Backbone interact. energy: -1.377 local terms energy: -178.158045 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -38.892 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -26.879 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: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -580.377314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.377314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.177314 (E_RNA) where: Base-Base interactions energy: -307.603 where: short stacking energy: -138.192 Base-Backbone interact. energy: -0.121 local terms energy: -184.453228 where: bonds (distance) C4'-P energy: -54.687 bonds (distance) P-C4' energy: -35.501 flat angles C4'-P-C4' energy: -43.850 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -23.779 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: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1040.123996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.123996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.523996 (E_RNA) where: Base-Base interactions energy: -655.953 where: short stacking energy: -292.488 Base-Backbone interact. energy: -2.168 local terms energy: -288.403849 where: bonds (distance) C4'-P energy: -46.166 bonds (distance) P-C4' energy: -50.568 flat angles C4'-P-C4' energy: -58.137 flat angles P-C4'-P energy: -47.042 tors. eta vs tors. theta energy: -86.490 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: 2, replica: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1028.994366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.994366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.394366 (E_RNA) where: Base-Base interactions energy: -649.203 where: short stacking energy: -277.738 Base-Backbone interact. energy: -0.867 local terms energy: -285.324203 where: bonds (distance) C4'-P energy: -52.023 bonds (distance) P-C4' energy: -49.817 flat angles C4'-P-C4' energy: -62.211 flat angles P-C4'-P energy: -37.427 tors. eta vs tors. theta energy: -83.847 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: 3, replica: 9 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -969.431853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.431853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.631853 (E_RNA) where: Base-Base interactions energy: -610.996 where: short stacking energy: -261.339 Base-Backbone interact. energy: 1.613 local terms energy: -268.248384 where: bonds (distance) C4'-P energy: -50.550 bonds (distance) P-C4' energy: -51.475 flat angles C4'-P-C4' energy: -62.292 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -74.625 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: 4, replica: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -990.705011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.705011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.705011 (E_RNA) where: Base-Base interactions energy: -621.166 where: short stacking energy: -262.610 Base-Backbone interact. energy: -0.683 local terms energy: -278.856055 where: bonds (distance) C4'-P energy: -47.356 bonds (distance) P-C4' energy: -52.718 flat angles C4'-P-C4' energy: -61.510 flat angles P-C4'-P energy: -37.819 tors. eta vs tors. theta energy: -79.453 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: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -915.041814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.041814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.041814 (E_RNA) where: Base-Base interactions energy: -551.422 where: short stacking energy: -237.352 Base-Backbone interact. energy: 1.430 local terms energy: -275.050241 where: bonds (distance) C4'-P energy: -51.603 bonds (distance) P-C4' energy: -48.116 flat angles C4'-P-C4' energy: -60.304 flat angles P-C4'-P energy: -36.559 tors. eta vs tors. theta energy: -78.468 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: 481 Temperature: 1.150000 Total energy: -961.854202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.854202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.054202 (E_RNA) where: Base-Base interactions energy: -599.535 where: short stacking energy: -266.940 Base-Backbone interact. energy: -0.175 local terms energy: -270.344527 where: bonds (distance) C4'-P energy: -54.348 bonds (distance) P-C4' energy: -45.555 flat angles C4'-P-C4' energy: -47.914 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -83.893 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: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -818.919651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.919651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.119651 (E_RNA) where: Base-Base interactions energy: -477.639 where: short stacking energy: -203.308 Base-Backbone interact. energy: -0.005 local terms energy: -249.476057 where: bonds (distance) C4'-P energy: -42.144 bonds (distance) P-C4' energy: -49.085 flat angles C4'-P-C4' energy: -60.797 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -62.822 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: 8, replica: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -748.652090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.652090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.652090 (E_RNA) where: Base-Base interactions energy: -431.391 where: short stacking energy: -188.329 Base-Backbone interact. energy: -1.027 local terms energy: -226.233990 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -45.616 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -55.459 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: 481 Temperature: 1.300000 Total energy: -602.193099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.193099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.993099 (E_RNA) where: Base-Base interactions energy: -305.135 where: short stacking energy: -134.976 Base-Backbone interact. energy: -1.056 local terms energy: -207.802147 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -50.307 flat angles C4'-P-C4' energy: -47.385 flat angles P-C4'-P energy: -38.204 tors. eta vs tors. theta energy: -28.505 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: 481 Temperature: 1.350000 Total energy: -565.710553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.710553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.910553 (E_RNA) where: Base-Base interactions energy: -288.141 where: short stacking energy: -122.538 Base-Backbone interact. energy: 0.044 local terms energy: -185.813524 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -49.379 flat angles C4'-P-C4' energy: -40.762 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -29.820 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: 1, replica: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1043.729695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.729695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.929695 (E_RNA) where: Base-Base interactions energy: -651.159 where: short stacking energy: -288.465 Base-Backbone interact. energy: -0.125 local terms energy: -300.645517 where: bonds (distance) C4'-P energy: -50.944 bonds (distance) P-C4' energy: -59.255 flat angles C4'-P-C4' energy: -60.554 flat angles P-C4'-P energy: -44.234 tors. eta vs tors. theta energy: -85.659 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: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1038.485681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.485681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.485681 (E_RNA) where: Base-Base interactions energy: -654.316 where: short stacking energy: -284.857 Base-Backbone interact. energy: -0.006 local terms energy: -294.163298 where: bonds (distance) C4'-P energy: -58.524 bonds (distance) P-C4' energy: -49.945 flat angles C4'-P-C4' energy: -57.717 flat angles P-C4'-P energy: -42.856 tors. eta vs tors. theta energy: -85.121 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: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -969.539962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.539962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.739962 (E_RNA) where: Base-Base interactions energy: -601.759 where: short stacking energy: -258.146 Base-Backbone interact. energy: -0.379 local terms energy: -275.601883 where: bonds (distance) C4'-P energy: -58.037 bonds (distance) P-C4' energy: -50.290 flat angles C4'-P-C4' energy: -60.526 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -75.873 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: 4, replica: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -980.353166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.353166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.753166 (E_RNA) where: Base-Base interactions energy: -607.478 where: short stacking energy: -278.659 Base-Backbone interact. energy: 0.962 local terms energy: -280.237025 where: bonds (distance) C4'-P energy: -56.273 bonds (distance) P-C4' energy: -56.808 flat angles C4'-P-C4' energy: -58.495 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -76.258 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: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -990.553240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.553240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.953240 (E_RNA) where: Base-Base interactions energy: -616.691 where: short stacking energy: -259.697 Base-Backbone interact. energy: 1.577 local terms energy: -281.839522 where: bonds (distance) C4'-P energy: -48.638 bonds (distance) P-C4' energy: -53.591 flat angles C4'-P-C4' energy: -59.513 flat angles P-C4'-P energy: -37.250 tors. eta vs tors. theta energy: -82.848 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: 6, replica: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -899.321871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.321871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.321871 (E_RNA) where: Base-Base interactions energy: -558.863 where: short stacking energy: -252.240 Base-Backbone interact. energy: -0.497 local terms energy: -249.961899 where: bonds (distance) C4'-P energy: -49.682 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -52.791 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -83.249 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: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -814.554039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.554039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.954039 (E_RNA) where: Base-Base interactions energy: -492.682 where: short stacking energy: -205.944 Base-Backbone interact. energy: -0.307 local terms energy: -227.965296 where: bonds (distance) C4'-P energy: -50.030 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -45.855 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -57.290 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: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -789.395810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.395810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.795810 (E_RNA) where: Base-Base interactions energy: -463.970 where: short stacking energy: -219.032 Base-Backbone interact. energy: 0.959 local terms energy: -232.784309 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -59.058 flat angles P-C4'-P energy: -42.072 tors. eta vs tors. theta energy: -51.420 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: 482 Temperature: 1.300000 Total energy: -628.222998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.222998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.422998 (E_RNA) where: Base-Base interactions energy: -331.949 where: short stacking energy: -163.855 Base-Backbone interact. energy: 5.344 local terms energy: -209.817383 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -50.765 flat angles C4'-P-C4' energy: -57.402 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -34.288 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: 2 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -604.381009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.381009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.581009 (E_RNA) where: Base-Base interactions energy: -334.594 where: short stacking energy: -140.446 Base-Backbone interact. energy: -0.494 local terms energy: -177.493245 where: bonds (distance) C4'-P energy: -35.221 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -53.073 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -15.923 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: 1, replica: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1035.294145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.294145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.694145 (E_RNA) where: Base-Base interactions energy: -632.566 where: short stacking energy: -284.145 Base-Backbone interact. energy: -0.120 local terms energy: -309.008072 where: bonds (distance) C4'-P energy: -62.842 bonds (distance) P-C4' energy: -54.841 flat angles C4'-P-C4' energy: -60.134 flat angles P-C4'-P energy: -40.432 tors. eta vs tors. theta energy: -90.759 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: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1040.258084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.258084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.658084 (E_RNA) where: Base-Base interactions energy: -654.221 where: short stacking energy: -281.809 Base-Backbone interact. energy: -0.915 local terms energy: -291.521226 where: bonds (distance) C4'-P energy: -54.037 bonds (distance) P-C4' energy: -50.001 flat angles C4'-P-C4' energy: -61.427 flat angles P-C4'-P energy: -40.037 tors. eta vs tors. theta energy: -86.019 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: 3, replica: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -985.994760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.994760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.194760 (E_RNA) where: Base-Base interactions energy: -614.587 where: short stacking energy: -264.807 Base-Backbone interact. energy: -1.676 local terms energy: -277.931723 where: bonds (distance) C4'-P energy: -48.708 bonds (distance) P-C4' energy: -57.840 flat angles C4'-P-C4' energy: -63.239 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -75.867 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: 4, replica: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -985.827050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.827050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.027050 (E_RNA) where: Base-Base interactions energy: -611.331 where: short stacking energy: -261.275 Base-Backbone interact. energy: 0.336 local terms energy: -283.032441 where: bonds (distance) C4'-P energy: -42.583 bonds (distance) P-C4' energy: -56.338 flat angles C4'-P-C4' energy: -60.425 flat angles P-C4'-P energy: -40.601 tors. eta vs tors. theta energy: -83.085 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: 5, replica: 3 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -968.392807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.392807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.392807 (E_RNA) where: Base-Base interactions energy: -610.124 where: short stacking energy: -258.724 Base-Backbone interact. energy: 0.532 local terms energy: -268.801177 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -50.751 flat angles C4'-P-C4' energy: -55.674 flat angles P-C4'-P energy: -38.113 tors. eta vs tors. theta energy: -78.469 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: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -878.096122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.096122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.496122 (E_RNA) where: Base-Base interactions energy: -556.256 where: short stacking energy: -228.789 Base-Backbone interact. energy: -0.133 local terms energy: -228.106959 where: bonds (distance) C4'-P energy: -45.643 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -44.280 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -66.832 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: 7, replica: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -816.241163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.241163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.641163 (E_RNA) where: Base-Base interactions energy: -495.892 where: short stacking energy: -204.448 Base-Backbone interact. energy: -0.071 local terms energy: -226.678626 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -51.111 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -36.098 tors. eta vs tors. theta energy: -58.312 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: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -774.848009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.848009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.048009 (E_RNA) where: Base-Base interactions energy: -442.546 where: short stacking energy: -184.509 Base-Backbone interact. energy: -1.715 local terms energy: -238.787574 where: bonds (distance) C4'-P energy: -51.133 bonds (distance) P-C4' energy: -56.040 flat angles C4'-P-C4' energy: -57.269 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -49.874 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: 5 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -645.460042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.460042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.660042 (E_RNA) where: Base-Base interactions energy: -359.492 where: short stacking energy: -149.125 Base-Backbone interact. energy: -0.754 local terms energy: -193.414626 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -46.121 flat angles C4'-P-C4' energy: -47.803 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -33.734 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: 2 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -594.551088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.551088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.751088 (E_RNA) where: Base-Base interactions energy: -315.205 where: short stacking energy: -130.596 Base-Backbone interact. energy: -1.073 local terms energy: -186.472468 where: bonds (distance) C4'-P energy: -44.335 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -45.881 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -33.396 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: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1062.006696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.006696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.006696 (E_RNA) where: Base-Base interactions energy: -671.674 where: short stacking energy: -294.246 Base-Backbone interact. energy: -0.205 local terms energy: -300.127230 where: bonds (distance) C4'-P energy: -50.873 bonds (distance) P-C4' energy: -57.422 flat angles C4'-P-C4' energy: -61.386 flat angles P-C4'-P energy: -44.609 tors. eta vs tors. theta energy: -85.837 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: 2, replica: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1029.472683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.472683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.672683 (E_RNA) where: Base-Base interactions energy: -628.065 where: short stacking energy: -276.278 Base-Backbone interact. energy: -0.896 local terms energy: -308.711200 where: bonds (distance) C4'-P energy: -66.052 bonds (distance) P-C4' energy: -54.873 flat angles C4'-P-C4' energy: -60.828 flat angles P-C4'-P energy: -38.948 tors. eta vs tors. theta energy: -88.011 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: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1016.605701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.605701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.805701 (E_RNA) where: Base-Base interactions energy: -648.287 where: short stacking energy: -288.079 Base-Backbone interact. energy: -0.233 local terms energy: -276.285847 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -48.877 flat angles C4'-P-C4' energy: -55.935 flat angles P-C4'-P energy: -43.229 tors. eta vs tors. theta energy: -82.588 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: 4, replica: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -967.796294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.796294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.196294 (E_RNA) where: Base-Base interactions energy: -600.007 where: short stacking energy: -255.318 Base-Backbone interact. energy: -2.791 local terms energy: -271.398026 where: bonds (distance) C4'-P energy: -56.548 bonds (distance) P-C4' energy: -52.428 flat angles C4'-P-C4' energy: -51.216 flat angles P-C4'-P energy: -38.688 tors. eta vs tors. theta energy: -72.517 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: 5, replica: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -975.304883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.304883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.304883 (E_RNA) where: Base-Base interactions energy: -593.960 where: short stacking energy: -265.432 Base-Backbone interact. energy: -2.177 local terms energy: -289.167610 where: bonds (distance) C4'-P energy: -51.920 bonds (distance) P-C4' energy: -53.988 flat angles C4'-P-C4' energy: -58.742 flat angles P-C4'-P energy: -37.564 tors. eta vs tors. theta energy: -86.953 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: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -903.780552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.780552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.980552 (E_RNA) where: Base-Base interactions energy: -553.100 where: short stacking energy: -231.623 Base-Backbone interact. energy: -1.277 local terms energy: -257.603407 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -61.149 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -76.357 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: 7, replica: 1 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -821.814020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.814020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.814020 (E_RNA) where: Base-Base interactions energy: -487.241 where: short stacking energy: -222.385 Base-Backbone interact. energy: -0.401 local terms energy: -244.171838 where: bonds (distance) C4'-P energy: -51.334 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -53.978 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -66.276 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: 8, replica: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -757.638246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.638246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.638246 (E_RNA) where: Base-Base interactions energy: -430.054 where: short stacking energy: -189.364 Base-Backbone interact. energy: -0.314 local terms energy: -237.270317 where: bonds (distance) C4'-P energy: -47.752 bonds (distance) P-C4' energy: -52.186 flat angles C4'-P-C4' energy: -48.463 flat angles P-C4'-P energy: -37.210 tors. eta vs tors. theta energy: -51.659 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: 484 Temperature: 1.300000 Total energy: -592.436613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.436613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.236613 (E_RNA) where: Base-Base interactions energy: -325.602 where: short stacking energy: -138.894 Base-Backbone interact. energy: -1.230 local terms energy: -177.404302 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -46.208 flat angles C4'-P-C4' energy: -44.028 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -24.005 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: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -616.265269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.265269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.065269 (E_RNA) where: Base-Base interactions energy: -331.506 where: short stacking energy: -134.174 Base-Backbone interact. energy: -1.007 local terms energy: -195.552291 where: bonds (distance) C4'-P energy: -48.559 bonds (distance) P-C4' energy: -52.677 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -31.434 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: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1053.689093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.689093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.889093 (E_RNA) where: Base-Base interactions energy: -659.539 where: short stacking energy: -279.021 Base-Backbone interact. energy: -0.833 local terms energy: -301.517074 where: bonds (distance) C4'-P energy: -52.275 bonds (distance) P-C4' energy: -61.545 flat angles C4'-P-C4' energy: -60.272 flat angles P-C4'-P energy: -44.404 tors. eta vs tors. theta energy: -83.022 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: 2, replica: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1053.173862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.173862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.173862 (E_RNA) where: Base-Base interactions energy: -667.865 where: short stacking energy: -305.589 Base-Backbone interact. energy: -0.766 local terms energy: -294.542794 where: bonds (distance) C4'-P energy: -46.841 bonds (distance) P-C4' energy: -57.869 flat angles C4'-P-C4' energy: -58.185 flat angles P-C4'-P energy: -45.303 tors. eta vs tors. theta energy: -86.344 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: 485 Temperature: 1.000000 Total energy: -1019.964591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.964591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.364591 (E_RNA) where: Base-Base interactions energy: -638.381 where: short stacking energy: -279.845 Base-Backbone interact. energy: -0.004 local terms energy: -287.979555 where: bonds (distance) C4'-P energy: -49.221 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -65.760 flat angles P-C4'-P energy: -42.762 tors. eta vs tors. theta energy: -85.076 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: 4, replica: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -983.124175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.124175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.324175 (E_RNA) where: Base-Base interactions energy: -598.777 where: short stacking energy: -249.591 Base-Backbone interact. energy: -4.191 local terms energy: -288.355937 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -60.545 flat angles C4'-P-C4' energy: -60.795 flat angles P-C4'-P energy: -44.581 tors. eta vs tors. theta energy: -78.598 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: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -962.988889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.988889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.388889 (E_RNA) where: Base-Base interactions energy: -600.786 where: short stacking energy: -249.944 Base-Backbone interact. energy: -1.012 local terms energy: -267.590770 where: bonds (distance) C4'-P energy: -45.059 bonds (distance) P-C4' energy: -43.170 flat angles C4'-P-C4' energy: -53.020 flat angles P-C4'-P energy: -41.841 tors. eta vs tors. theta energy: -84.501 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: 6, replica: 1 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -824.288827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.288827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.488827 (E_RNA) where: Base-Base interactions energy: -479.044 where: short stacking energy: -205.206 Base-Backbone interact. energy: -0.069 local terms energy: -253.375585 where: bonds (distance) C4'-P energy: -49.828 bonds (distance) P-C4' energy: -56.470 flat angles C4'-P-C4' energy: -50.802 flat angles P-C4'-P energy: -36.656 tors. eta vs tors. theta energy: -59.621 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: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -861.134879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.134879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.334879 (E_RNA) where: Base-Base interactions energy: -521.997 where: short stacking energy: -217.037 Base-Backbone interact. energy: 0.913 local terms energy: -248.251004 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -51.213 flat angles C4'-P-C4' energy: -49.665 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -72.724 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: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -741.609428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.609428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.009428 (E_RNA) where: Base-Base interactions energy: -417.970 where: short stacking energy: -193.491 Base-Backbone interact. energy: -1.175 local terms energy: -228.864595 where: bonds (distance) C4'-P energy: -44.729 bonds (distance) P-C4' energy: -49.361 flat angles C4'-P-C4' energy: -52.723 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -53.219 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: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -577.561988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.561988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.561988 (E_RNA) where: Base-Base interactions energy: -309.800 where: short stacking energy: -142.309 Base-Backbone interact. energy: -0.959 local terms energy: -176.802542 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -46.027 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -19.791 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: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -614.551525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.551525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.351525 (E_RNA) where: Base-Base interactions energy: -346.212 where: short stacking energy: -150.028 Base-Backbone interact. energy: -0.175 local terms energy: -179.964482 where: bonds (distance) C4'-P energy: -42.311 bonds (distance) P-C4' energy: -41.563 flat angles C4'-P-C4' energy: -41.906 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -31.547 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: 1, replica: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1074.884463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.884463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.084463 (E_RNA) where: Base-Base interactions energy: -678.010 where: short stacking energy: -305.544 Base-Backbone interact. energy: -0.233 local terms energy: -304.841992 where: bonds (distance) C4'-P energy: -56.083 bonds (distance) P-C4' energy: -58.457 flat angles C4'-P-C4' energy: -63.306 flat angles P-C4'-P energy: -40.604 tors. eta vs tors. theta energy: -86.391 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: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1026.877521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.877521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.277521 (E_RNA) where: Base-Base interactions energy: -657.383 where: short stacking energy: -280.585 Base-Backbone interact. energy: 0.228 local terms energy: -276.122334 where: bonds (distance) C4'-P energy: -48.691 bonds (distance) P-C4' energy: -47.919 flat angles C4'-P-C4' energy: -55.735 flat angles P-C4'-P energy: -42.677 tors. eta vs tors. theta energy: -81.100 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: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1009.373761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.373761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.773761 (E_RNA) where: Base-Base interactions energy: -634.250 where: short stacking energy: -285.407 Base-Backbone interact. energy: -0.187 local terms energy: -281.336494 where: bonds (distance) C4'-P energy: -51.270 bonds (distance) P-C4' energy: -52.134 flat angles C4'-P-C4' energy: -58.151 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -86.748 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: 4, replica: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -975.516215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.516215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.316215 (E_RNA) where: Base-Base interactions energy: -610.778 where: short stacking energy: -263.292 Base-Backbone interact. energy: -0.784 local terms energy: -275.753600 where: bonds (distance) C4'-P energy: -51.151 bonds (distance) P-C4' energy: -47.809 flat angles C4'-P-C4' energy: -56.460 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -82.817 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: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -901.462538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.462538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.862538 (E_RNA) where: Base-Base interactions energy: -536.604 where: short stacking energy: -226.854 Base-Backbone interact. energy: -2.037 local terms energy: -269.221338 where: bonds (distance) C4'-P energy: -60.217 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -51.973 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -76.500 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: 6, replica: 1 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -825.174174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.174174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.574174 (E_RNA) where: Base-Base interactions energy: -497.754 where: short stacking energy: -217.618 Base-Backbone interact. energy: -1.550 local terms energy: -232.270004 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -53.493 flat angles C4'-P-C4' energy: -57.136 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -52.413 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: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -891.389484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.389484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.589484 (E_RNA) where: Base-Base interactions energy: -543.506 where: short stacking energy: -239.515 Base-Backbone interact. energy: 0.019 local terms energy: -256.102196 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -56.796 flat angles C4'-P-C4' energy: -47.854 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -76.429 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: 8, replica: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -727.633176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.633176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.033176 (E_RNA) where: Base-Base interactions energy: -413.628 where: short stacking energy: -188.943 Base-Backbone interact. energy: 0.799 local terms energy: -221.205070 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -47.575 flat angles C4'-P-C4' energy: -49.579 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -54.781 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: 486 Temperature: 1.300000 Total energy: -616.099938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.099938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.899938 (E_RNA) where: Base-Base interactions energy: -333.860 where: short stacking energy: -150.953 Base-Backbone interact. energy: -0.775 local terms energy: -193.265275 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -28.198 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: 486 Temperature: 1.350000 Total energy: -559.614720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.614720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.614720 (E_RNA) where: Base-Base interactions energy: -289.889 where: short stacking energy: -127.689 Base-Backbone interact. energy: 2.261 local terms energy: -181.986460 where: bonds (distance) C4'-P energy: -44.942 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -49.026 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -26.700 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: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1065.177905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.177905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.977905 (E_RNA) where: Base-Base interactions energy: -677.409 where: short stacking energy: -293.757 Base-Backbone interact. energy: 1.303 local terms energy: -300.871328 where: bonds (distance) C4'-P energy: -50.953 bonds (distance) P-C4' energy: -56.550 flat angles C4'-P-C4' energy: -57.418 flat angles P-C4'-P energy: -48.154 tors. eta vs tors. theta energy: -87.796 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: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1055.229879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.229879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.629879 (E_RNA) where: Base-Base interactions energy: -652.734 where: short stacking energy: -287.256 Base-Backbone interact. energy: -0.166 local terms energy: -308.730067 where: bonds (distance) C4'-P energy: -58.677 bonds (distance) P-C4' energy: -56.797 flat angles C4'-P-C4' energy: -63.848 flat angles P-C4'-P energy: -45.348 tors. eta vs tors. theta energy: -84.061 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: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1015.467356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.467356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.867356 (E_RNA) where: Base-Base interactions energy: -641.347 where: short stacking energy: -274.900 Base-Backbone interact. energy: -1.161 local terms energy: -279.358880 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -51.741 flat angles C4'-P-C4' energy: -60.811 flat angles P-C4'-P energy: -41.723 tors. eta vs tors. theta energy: -82.005 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: 4, replica: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -980.409112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.409112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.809112 (E_RNA) where: Base-Base interactions energy: -617.218 where: short stacking energy: -246.312 Base-Backbone interact. energy: 0.935 local terms energy: -270.526306 where: bonds (distance) C4'-P energy: -46.237 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -56.648 flat angles P-C4'-P energy: -39.291 tors. eta vs tors. theta energy: -77.770 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: 5, replica: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -916.041394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.041394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.241394 (E_RNA) where: Base-Base interactions energy: -541.074 where: short stacking energy: -261.606 Base-Backbone interact. energy: 0.887 local terms energy: -284.054784 where: bonds (distance) C4'-P energy: -53.855 bonds (distance) P-C4' energy: -47.773 flat angles C4'-P-C4' energy: -66.104 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -84.304 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: 6, replica: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -834.357672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.357672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.757672 (E_RNA) where: Base-Base interactions energy: -489.368 where: short stacking energy: -231.513 Base-Backbone interact. energy: -0.710 local terms energy: -250.679589 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -59.888 flat angles P-C4'-P energy: -39.341 tors. eta vs tors. theta energy: -66.608 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: 7, replica: 1 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -807.381873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.381873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.581873 (E_RNA) where: Base-Base interactions energy: -460.510 where: short stacking energy: -197.858 Base-Backbone interact. energy: -0.595 local terms energy: -254.477296 where: bonds (distance) C4'-P energy: -50.155 bonds (distance) P-C4' energy: -58.851 flat angles C4'-P-C4' energy: -53.014 flat angles P-C4'-P energy: -37.240 tors. eta vs tors. theta energy: -55.217 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: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -722.666193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.666193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.266193 (E_RNA) where: Base-Base interactions energy: -410.279 where: short stacking energy: -197.084 Base-Backbone interact. energy: -1.692 local terms energy: -224.296010 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -50.424 flat angles P-C4'-P energy: -39.789 tors. eta vs tors. theta energy: -43.891 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: 5 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -613.799138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.799138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.999138 (E_RNA) where: Base-Base interactions energy: -318.799 where: short stacking energy: -142.719 Base-Backbone interact. energy: -0.472 local terms energy: -202.727747 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -51.445 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -31.598 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: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -564.499117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.499117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.299117 (E_RNA) where: Base-Base interactions energy: -290.834 where: short stacking energy: -130.922 Base-Backbone interact. energy: -1.411 local terms energy: -184.054688 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -52.144 flat angles C4'-P-C4' energy: -39.359 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -29.757 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: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1061.551732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.551732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.751732 (E_RNA) where: Base-Base interactions energy: -660.233 where: short stacking energy: -300.337 Base-Backbone interact. energy: 0.400 local terms energy: -309.919479 where: bonds (distance) C4'-P energy: -57.704 bonds (distance) P-C4' energy: -57.299 flat angles C4'-P-C4' energy: -67.812 flat angles P-C4'-P energy: -40.147 tors. eta vs tors. theta energy: -86.957 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: 2, replica: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1036.700770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.700770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.900770 (E_RNA) where: Base-Base interactions energy: -653.760 where: short stacking energy: -286.374 Base-Backbone interact. energy: -0.655 local terms energy: -290.486385 where: bonds (distance) C4'-P energy: -53.621 bonds (distance) P-C4' energy: -50.840 flat angles C4'-P-C4' energy: -59.428 flat angles P-C4'-P energy: -41.205 tors. eta vs tors. theta energy: -85.392 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: 3, replica: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -974.321695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.321695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.521695 (E_RNA) where: Base-Base interactions energy: -606.335 where: short stacking energy: -261.184 Base-Backbone interact. energy: -0.353 local terms energy: -275.834258 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -54.926 flat angles C4'-P-C4' energy: -58.913 flat angles P-C4'-P energy: -41.289 tors. eta vs tors. theta energy: -76.483 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: 4, replica: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -1003.215340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.215340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.615340 (E_RNA) where: Base-Base interactions energy: -631.556 where: short stacking energy: -277.959 Base-Backbone interact. energy: 1.301 local terms energy: -279.360081 where: bonds (distance) C4'-P energy: -57.805 bonds (distance) P-C4' energy: -51.196 flat angles C4'-P-C4' energy: -54.585 flat angles P-C4'-P energy: -32.070 tors. eta vs tors. theta energy: -83.705 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: 5, replica: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -921.899568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.899568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.299568 (E_RNA) where: Base-Base interactions energy: -564.646 where: short stacking energy: -257.551 Base-Backbone interact. energy: -0.695 local terms energy: -262.959038 where: bonds (distance) C4'-P energy: -43.990 bonds (distance) P-C4' energy: -48.795 flat angles C4'-P-C4' energy: -49.405 flat angles P-C4'-P energy: -39.773 tors. eta vs tors. theta energy: -80.996 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: 6, replica: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -838.267369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.267369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.267369 (E_RNA) where: Base-Base interactions energy: -482.823 where: short stacking energy: -226.892 Base-Backbone interact. energy: -1.469 local terms energy: -263.975316 where: bonds (distance) C4'-P energy: -50.917 bonds (distance) P-C4' energy: -56.915 flat angles C4'-P-C4' energy: -49.400 flat angles P-C4'-P energy: -37.272 tors. eta vs tors. theta energy: -69.471 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: 7, replica: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -748.996574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.996574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.796574 (E_RNA) where: Base-Base interactions energy: -455.747 where: short stacking energy: -200.618 Base-Backbone interact. energy: 0.721 local terms energy: -205.770392 where: bonds (distance) C4'-P energy: -34.886 bonds (distance) P-C4' energy: -44.184 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -51.918 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: 8, replica: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -722.162071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.162071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.962071 (E_RNA) where: Base-Base interactions energy: -412.363 where: short stacking energy: -186.640 Base-Backbone interact. energy: 1.176 local terms energy: -222.774520 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -50.648 flat angles C4'-P-C4' energy: -52.619 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -43.263 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: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -620.309078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.309078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.709078 (E_RNA) where: Base-Base interactions energy: -317.799 where: short stacking energy: -157.410 Base-Backbone interact. energy: -0.514 local terms energy: -208.396069 where: bonds (distance) C4'-P energy: -38.562 bonds (distance) P-C4' energy: -49.120 flat angles C4'-P-C4' energy: -50.886 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -35.366 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: 5 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -595.168062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.168062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.568062 (E_RNA) where: Base-Base interactions energy: -316.461 where: short stacking energy: -135.050 Base-Backbone interact. energy: -1.708 local terms energy: -183.399022 where: bonds (distance) C4'-P energy: -36.016 bonds (distance) P-C4' energy: -51.931 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -23.100 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: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1058.136030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.136030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.536030 (E_RNA) where: Base-Base interactions energy: -650.219 where: short stacking energy: -304.261 Base-Backbone interact. energy: 0.679 local terms energy: -314.996631 where: bonds (distance) C4'-P energy: -55.978 bonds (distance) P-C4' energy: -61.450 flat angles C4'-P-C4' energy: -64.018 flat angles P-C4'-P energy: -46.262 tors. eta vs tors. theta energy: -87.289 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: 2, replica: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1034.924005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.924005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.324005 (E_RNA) where: Base-Base interactions energy: -639.690 where: short stacking energy: -274.326 Base-Backbone interact. energy: -1.083 local terms energy: -300.550947 where: bonds (distance) C4'-P energy: -56.258 bonds (distance) P-C4' energy: -53.999 flat angles C4'-P-C4' energy: -59.657 flat angles P-C4'-P energy: -48.106 tors. eta vs tors. theta energy: -82.531 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: 3, replica: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -980.441990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.441990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.641990 (E_RNA) where: Base-Base interactions energy: -614.619 where: short stacking energy: -255.031 Base-Backbone interact. energy: 1.080 local terms energy: -275.103047 where: bonds (distance) C4'-P energy: -54.866 bonds (distance) P-C4' energy: -58.391 flat angles C4'-P-C4' energy: -52.558 flat angles P-C4'-P energy: -36.969 tors. eta vs tors. theta energy: -72.319 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: 4, replica: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -998.198791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.198791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.598791 (E_RNA) where: Base-Base interactions energy: -631.047 where: short stacking energy: -267.754 Base-Backbone interact. energy: -0.402 local terms energy: -273.150339 where: bonds (distance) C4'-P energy: -48.453 bonds (distance) P-C4' energy: -38.786 flat angles C4'-P-C4' energy: -66.086 flat angles P-C4'-P energy: -37.297 tors. eta vs tors. theta energy: -82.528 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: 5, replica: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -907.890461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.890461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.690461 (E_RNA) where: Base-Base interactions energy: -574.256 where: short stacking energy: -259.752 Base-Backbone interact. energy: 4.382 local terms energy: -249.816678 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -49.462 flat angles C4'-P-C4' energy: -57.655 flat angles P-C4'-P energy: -35.724 tors. eta vs tors. theta energy: -73.522 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: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -839.502138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.502138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.902138 (E_RNA) where: Base-Base interactions energy: -516.496 where: short stacking energy: -215.639 Base-Backbone interact. energy: 0.040 local terms energy: -229.446351 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -50.507 flat angles C4'-P-C4' energy: -50.223 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -59.818 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: 7, replica: 1 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -772.131028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.131028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.331028 (E_RNA) where: Base-Base interactions energy: -448.388 where: short stacking energy: -197.970 Base-Backbone interact. energy: -0.950 local terms energy: -230.992662 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -50.495 flat angles C4'-P-C4' energy: -51.220 flat angles P-C4'-P energy: -40.042 tors. eta vs tors. theta energy: -46.146 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: 8, replica: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -705.220528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.220528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.420528 (E_RNA) where: Base-Base interactions energy: -404.630 where: short stacking energy: -165.763 Base-Backbone interact. energy: -1.779 local terms energy: -207.011945 where: bonds (distance) C4'-P energy: -48.392 bonds (distance) P-C4' energy: -36.837 flat angles C4'-P-C4' energy: -47.857 flat angles P-C4'-P energy: -38.710 tors. eta vs tors. theta energy: -35.215 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: 2 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -595.681893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.681893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.081893 (E_RNA) where: Base-Base interactions energy: -307.235 where: short stacking energy: -144.868 Base-Backbone interact. energy: -0.928 local terms energy: -193.918400 where: bonds (distance) C4'-P energy: -39.357 bonds (distance) P-C4' energy: -46.738 flat angles C4'-P-C4' energy: -39.043 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -36.693 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: 5 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -601.476000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.476000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.276000 (E_RNA) where: Base-Base interactions energy: -339.126 where: short stacking energy: -150.870 Base-Backbone interact. energy: 1.282 local terms energy: -175.432700 where: bonds (distance) C4'-P energy: -46.385 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -28.265 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: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1048.650939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.650939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.050939 (E_RNA) where: Base-Base interactions energy: -645.007 where: short stacking energy: -292.153 Base-Backbone interact. energy: -0.771 local terms energy: -309.272636 where: bonds (distance) C4'-P energy: -59.309 bonds (distance) P-C4' energy: -51.343 flat angles C4'-P-C4' energy: -67.604 flat angles P-C4'-P energy: -42.108 tors. eta vs tors. theta energy: -88.909 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: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1049.969553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.969553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.169553 (E_RNA) where: Base-Base interactions energy: -662.486 where: short stacking energy: -282.938 Base-Backbone interact. energy: -1.105 local terms energy: -294.578392 where: bonds (distance) C4'-P energy: -50.809 bonds (distance) P-C4' energy: -60.230 flat angles C4'-P-C4' energy: -59.358 flat angles P-C4'-P energy: -38.833 tors. eta vs tors. theta energy: -85.349 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: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1011.416713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.416713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.816713 (E_RNA) where: Base-Base interactions energy: -617.215 where: short stacking energy: -275.053 Base-Backbone interact. energy: -0.788 local terms energy: -299.812769 where: bonds (distance) C4'-P energy: -52.857 bonds (distance) P-C4' energy: -60.818 flat angles C4'-P-C4' energy: -62.964 flat angles P-C4'-P energy: -39.200 tors. eta vs tors. theta energy: -83.973 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: 4, replica: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -972.438728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.438728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.638728 (E_RNA) where: Base-Base interactions energy: -605.514 where: short stacking energy: -262.434 Base-Backbone interact. energy: -0.747 local terms energy: -274.378272 where: bonds (distance) C4'-P energy: -51.834 bonds (distance) P-C4' energy: -48.602 flat angles C4'-P-C4' energy: -61.912 flat angles P-C4'-P energy: -35.389 tors. eta vs tors. theta energy: -76.642 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: 5, replica: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -898.608311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.608311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.008311 (E_RNA) where: Base-Base interactions energy: -552.596 where: short stacking energy: -232.414 Base-Backbone interact. energy: -0.531 local terms energy: -251.881750 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -51.667 flat angles C4'-P-C4' energy: -53.097 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -75.543 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: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -903.197400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.197400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.397400 (E_RNA) where: Base-Base interactions energy: -542.658 where: short stacking energy: -243.799 Base-Backbone interact. energy: -0.224 local terms energy: -268.514893 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -57.633 flat angles C4'-P-C4' energy: -53.613 flat angles P-C4'-P energy: -33.030 tors. eta vs tors. theta energy: -77.369 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: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -778.945699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.945699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.745699 (E_RNA) where: Base-Base interactions energy: -442.200 where: short stacking energy: -195.894 Base-Backbone interact. energy: -0.565 local terms energy: -247.981030 where: bonds (distance) C4'-P energy: -47.142 bonds (distance) P-C4' energy: -49.503 flat angles C4'-P-C4' energy: -54.857 flat angles P-C4'-P energy: -42.738 tors. eta vs tors. theta energy: -53.742 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: 8, replica: 10 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -735.874671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.874671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.074671 (E_RNA) where: Base-Base interactions energy: -432.357 where: short stacking energy: -188.242 Base-Backbone interact. energy: -0.490 local terms energy: -211.227857 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -47.992 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -34.878 tors. eta vs tors. theta energy: -50.276 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: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -615.979210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.979210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.979210 (E_RNA) where: Base-Base interactions energy: -342.785 where: short stacking energy: -160.474 Base-Backbone interact. energy: -2.163 local terms energy: -181.031054 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -37.863 flat angles C4'-P-C4' energy: -49.815 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -37.242 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: 2 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -554.540758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.540758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.740758 (E_RNA) where: Base-Base interactions energy: -270.066 where: short stacking energy: -128.771 Base-Backbone interact. energy: -1.038 local terms energy: -191.636875 where: bonds (distance) C4'-P energy: -43.796 bonds (distance) P-C4' energy: -46.448 flat angles C4'-P-C4' energy: -48.262 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -22.562 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: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1050.038689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.038689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.438689 (E_RNA) where: Base-Base interactions energy: -651.958 where: short stacking energy: -290.118 Base-Backbone interact. energy: 0.189 local terms energy: -304.669736 where: bonds (distance) C4'-P energy: -56.637 bonds (distance) P-C4' energy: -59.254 flat angles C4'-P-C4' energy: -66.732 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -91.033 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: 2, replica: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1042.823988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.823988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.223988 (E_RNA) where: Base-Base interactions energy: -644.361 where: short stacking energy: -287.168 Base-Backbone interact. energy: -2.321 local terms energy: -302.542005 where: bonds (distance) C4'-P energy: -54.959 bonds (distance) P-C4' energy: -53.506 flat angles C4'-P-C4' energy: -57.593 flat angles P-C4'-P energy: -48.150 tors. eta vs tors. theta energy: -88.334 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: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1024.042984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.042984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.442984 (E_RNA) where: Base-Base interactions energy: -652.185 where: short stacking energy: -294.624 Base-Backbone interact. energy: 2.509 local terms energy: -280.767062 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -56.194 flat angles P-C4'-P energy: -45.736 tors. eta vs tors. theta energy: -86.508 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: 4, replica: 9 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -957.076022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.076022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.476022 (E_RNA) where: Base-Base interactions energy: -590.711 where: short stacking energy: -254.694 Base-Backbone interact. energy: 1.003 local terms energy: -273.767714 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -48.159 flat angles C4'-P-C4' energy: -65.818 flat angles P-C4'-P energy: -43.215 tors. eta vs tors. theta energy: -75.962 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: 5, replica: 3 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -941.720757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.720757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.920757 (E_RNA) where: Base-Base interactions energy: -573.560 where: short stacking energy: -256.527 Base-Backbone interact. energy: -0.104 local terms energy: -276.256311 where: bonds (distance) C4'-P energy: -52.638 bonds (distance) P-C4' energy: -51.793 flat angles C4'-P-C4' energy: -55.822 flat angles P-C4'-P energy: -35.597 tors. eta vs tors. theta energy: -80.405 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: 6, replica: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -899.062159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.062159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.862159 (E_RNA) where: Base-Base interactions energy: -555.984 where: short stacking energy: -234.882 Base-Backbone interact. energy: -1.284 local terms energy: -253.593825 where: bonds (distance) C4'-P energy: -49.114 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -57.702 flat angles P-C4'-P energy: -36.722 tors. eta vs tors. theta energy: -66.099 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: 7, replica: 1 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -790.421907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.421907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.621907 (E_RNA) where: Base-Base interactions energy: -452.411 where: short stacking energy: -202.123 Base-Backbone interact. energy: -1.121 local terms energy: -245.090514 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -50.705 flat angles C4'-P-C4' energy: -51.539 flat angles P-C4'-P energy: -35.933 tors. eta vs tors. theta energy: -60.952 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: 8, replica: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -731.603177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.603177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.603177 (E_RNA) where: Base-Base interactions energy: -426.555 where: short stacking energy: -197.904 Base-Backbone interact. energy: -0.486 local terms energy: -214.562335 where: bonds (distance) C4'-P energy: -50.989 bonds (distance) P-C4' energy: -38.331 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -47.030 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: 491 Temperature: 1.300000 Total energy: -580.561928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.561928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.361928 (E_RNA) where: Base-Base interactions energy: -304.612 where: short stacking energy: -130.832 Base-Backbone interact. energy: 1.923 local terms energy: -189.673072 where: bonds (distance) C4'-P energy: -51.548 bonds (distance) P-C4' energy: -50.713 flat angles C4'-P-C4' energy: -44.345 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -13.585 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: 491 Temperature: 1.350000 Total energy: -573.433486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.433486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.633486 (E_RNA) where: Base-Base interactions energy: -303.683 where: short stacking energy: -131.646 Base-Backbone interact. energy: -1.937 local terms energy: -176.013350 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -42.640 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -21.603 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: 1, replica: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1071.017230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.017230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.417230 (E_RNA) where: Base-Base interactions energy: -673.929 where: short stacking energy: -301.746 Base-Backbone interact. energy: -0.454 local terms energy: -303.034156 where: bonds (distance) C4'-P energy: -50.955 bonds (distance) P-C4' energy: -62.916 flat angles C4'-P-C4' energy: -56.306 flat angles P-C4'-P energy: -46.093 tors. eta vs tors. theta energy: -86.765 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: 2, replica: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1047.536563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.536563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.936563 (E_RNA) where: Base-Base interactions energy: -657.740 where: short stacking energy: -294.567 Base-Backbone interact. energy: -0.993 local terms energy: -295.203468 where: bonds (distance) C4'-P energy: -49.535 bonds (distance) P-C4' energy: -56.005 flat angles C4'-P-C4' energy: -58.729 flat angles P-C4'-P energy: -42.415 tors. eta vs tors. theta energy: -88.519 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: 3, replica: 8 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -992.788323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.788323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.188323 (E_RNA) where: Base-Base interactions energy: -616.196 where: short stacking energy: -267.472 Base-Backbone interact. energy: -0.338 local terms energy: -282.653852 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -62.286 flat angles P-C4'-P energy: -43.448 tors. eta vs tors. theta energy: -82.138 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: 4, replica: 9 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -940.029439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.029439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.429439 (E_RNA) where: Base-Base interactions energy: -582.671 where: short stacking energy: -253.625 Base-Backbone interact. energy: 0.362 local terms energy: -264.120993 where: bonds (distance) C4'-P energy: -47.353 bonds (distance) P-C4' energy: -58.434 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -38.235 tors. eta vs tors. theta energy: -70.023 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: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -957.931340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.931340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.131340 (E_RNA) where: Base-Base interactions energy: -583.681 where: short stacking energy: -256.486 Base-Backbone interact. energy: -0.864 local terms energy: -281.586298 where: bonds (distance) C4'-P energy: -54.273 bonds (distance) P-C4' energy: -52.775 flat angles C4'-P-C4' energy: -55.740 flat angles P-C4'-P energy: -36.544 tors. eta vs tors. theta energy: -82.255 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: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -889.511762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.511762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.711762 (E_RNA) where: Base-Base interactions energy: -549.660 where: short stacking energy: -234.686 Base-Backbone interact. energy: 0.399 local terms energy: -248.451706 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -55.357 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -72.547 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: 7, replica: 10 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -764.874087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.874087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.274087 (E_RNA) where: Base-Base interactions energy: -445.488 where: short stacking energy: -204.024 Base-Backbone interact. energy: -0.549 local terms energy: -225.236530 where: bonds (distance) C4'-P energy: -51.234 bonds (distance) P-C4' energy: -49.051 flat angles C4'-P-C4' energy: -40.985 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -51.601 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: 1 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -719.466128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.466128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.666128 (E_RNA) where: Base-Base interactions energy: -434.811 where: short stacking energy: -179.927 Base-Backbone interact. energy: -0.455 local terms energy: -192.400690 where: bonds (distance) C4'-P energy: -35.137 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -48.287 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: 5 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -607.847752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.847752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.247752 (E_RNA) where: Base-Base interactions energy: -316.453 where: short stacking energy: -147.073 Base-Backbone interact. energy: -1.117 local terms energy: -196.678163 where: bonds (distance) C4'-P energy: -47.767 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -47.220 flat angles P-C4'-P energy: -30.999 tors. eta vs tors. theta energy: -24.694 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: 492 Temperature: 1.350000 Total energy: -559.697466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.697466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.497466 (E_RNA) where: Base-Base interactions energy: -291.745 where: short stacking energy: -112.461 Base-Backbone interact. energy: 2.513 local terms energy: -182.265587 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -56.018 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -21.137 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: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1067.833627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.833627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.233627 (E_RNA) where: Base-Base interactions energy: -680.274 where: short stacking energy: -299.516 Base-Backbone interact. energy: -1.090 local terms energy: -292.869116 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -54.104 flat angles C4'-P-C4' energy: -61.036 flat angles P-C4'-P energy: -42.051 tors. eta vs tors. theta energy: -88.860 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: 2, replica: 6 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1055.134520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.134520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.334520 (E_RNA) where: Base-Base interactions energy: -657.820 where: short stacking energy: -284.409 Base-Backbone interact. energy: -0.831 local terms energy: -304.683603 where: bonds (distance) C4'-P energy: -51.058 bonds (distance) P-C4' energy: -58.840 flat angles C4'-P-C4' energy: -60.514 flat angles P-C4'-P energy: -48.934 tors. eta vs tors. theta energy: -85.337 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: 3, replica: 8 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1011.935892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.935892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.335892 (E_RNA) where: Base-Base interactions energy: -632.122 where: short stacking energy: -271.378 Base-Backbone interact. energy: -1.251 local terms energy: -284.962476 where: bonds (distance) C4'-P energy: -53.665 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -58.735 flat angles P-C4'-P energy: -45.537 tors. eta vs tors. theta energy: -80.208 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: 4, replica: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -960.526089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.526089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.926089 (E_RNA) where: Base-Base interactions energy: -592.722 where: short stacking energy: -255.254 Base-Backbone interact. energy: 0.303 local terms energy: -274.506925 where: bonds (distance) C4'-P energy: -53.728 bonds (distance) P-C4' energy: -50.063 flat angles C4'-P-C4' energy: -55.717 flat angles P-C4'-P energy: -38.863 tors. eta vs tors. theta energy: -76.136 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: 5, replica: 9 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -941.029929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.029929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.429929 (E_RNA) where: Base-Base interactions energy: -588.603 where: short stacking energy: -240.433 Base-Backbone interact. energy: 0.364 local terms energy: -259.190969 where: bonds (distance) C4'-P energy: -47.763 bonds (distance) P-C4' energy: -52.336 flat angles C4'-P-C4' energy: -54.100 flat angles P-C4'-P energy: -37.053 tors. eta vs tors. theta energy: -67.939 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: 6, replica: 4 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -872.220040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.220040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.620040 (E_RNA) where: Base-Base interactions energy: -522.573 where: short stacking energy: -219.726 Base-Backbone interact. energy: 0.095 local terms energy: -256.142255 where: bonds (distance) C4'-P energy: -50.477 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -59.185 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -71.673 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: 7, replica: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -785.933192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.933192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.133192 (E_RNA) where: Base-Base interactions energy: -461.808 where: short stacking energy: -193.029 Base-Backbone interact. energy: 0.628 local terms energy: -232.952523 where: bonds (distance) C4'-P energy: -50.929 bonds (distance) P-C4' energy: -45.331 flat angles C4'-P-C4' energy: -52.309 flat angles P-C4'-P energy: -37.054 tors. eta vs tors. theta energy: -47.329 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: 8, replica: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -732.021884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.021884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.221884 (E_RNA) where: Base-Base interactions energy: -429.205 where: short stacking energy: -179.135 Base-Backbone interact. energy: -1.049 local terms energy: -209.967577 where: bonds (distance) C4'-P energy: -51.459 bonds (distance) P-C4' energy: -41.542 flat angles C4'-P-C4' energy: -43.724 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -44.232 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: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -592.725832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.725832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.725832 (E_RNA) where: Base-Base interactions energy: -320.605 where: short stacking energy: -125.813 Base-Backbone interact. energy: 0.296 local terms energy: -182.416623 where: bonds (distance) C4'-P energy: -49.289 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -28.537 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: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -561.486738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.486738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.686738 (E_RNA) where: Base-Base interactions energy: -311.537 where: short stacking energy: -135.160 Base-Backbone interact. energy: -0.841 local terms energy: -157.309369 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -22.749 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: 1, replica: 6 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1051.076892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.076892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.276892 (E_RNA) where: Base-Base interactions energy: -649.158 where: short stacking energy: -287.389 Base-Backbone interact. energy: -0.652 local terms energy: -309.467138 where: bonds (distance) C4'-P energy: -62.425 bonds (distance) P-C4' energy: -52.666 flat angles C4'-P-C4' energy: -63.046 flat angles P-C4'-P energy: -44.140 tors. eta vs tors. theta energy: -87.190 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: 2, replica: 7 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1045.726188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.726188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.126188 (E_RNA) where: Base-Base interactions energy: -655.730 where: short stacking energy: -274.796 Base-Backbone interact. energy: -0.923 local terms energy: -295.472846 where: bonds (distance) C4'-P energy: -51.884 bonds (distance) P-C4' energy: -57.084 flat angles C4'-P-C4' energy: -59.618 flat angles P-C4'-P energy: -41.425 tors. eta vs tors. theta energy: -85.462 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: 3, replica: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -984.246942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.246942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.446942 (E_RNA) where: Base-Base interactions energy: -622.807 where: short stacking energy: -262.590 Base-Backbone interact. energy: -0.185 local terms energy: -269.455251 where: bonds (distance) C4'-P energy: -47.483 bonds (distance) P-C4' energy: -55.733 flat angles C4'-P-C4' energy: -47.836 flat angles P-C4'-P energy: -42.627 tors. eta vs tors. theta energy: -75.777 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: 4, replica: 8 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -968.380855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.380855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.780855 (E_RNA) where: Base-Base interactions energy: -602.297 where: short stacking energy: -260.743 Base-Backbone interact. energy: -0.615 local terms energy: -271.868593 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -47.272 flat angles C4'-P-C4' energy: -65.428 flat angles P-C4'-P energy: -41.420 tors. eta vs tors. theta energy: -77.284 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: 5, replica: 9 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -916.824370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.824370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.824370 (E_RNA) where: Base-Base interactions energy: -565.663 where: short stacking energy: -230.976 Base-Backbone interact. energy: -0.985 local terms energy: -260.176621 where: bonds (distance) C4'-P energy: -44.978 bonds (distance) P-C4' energy: -57.535 flat angles C4'-P-C4' energy: -47.037 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -77.981 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: 4 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -914.670110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.670110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.270110 (E_RNA) where: Base-Base interactions energy: -550.280 where: short stacking energy: -232.761 Base-Backbone interact. energy: -0.577 local terms energy: -277.412789 where: bonds (distance) C4'-P energy: -61.377 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -57.418 flat angles P-C4'-P energy: -38.293 tors. eta vs tors. theta energy: -73.139 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: 10 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -806.954661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.954661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.154661 (E_RNA) where: Base-Base interactions energy: -485.051 where: short stacking energy: -226.362 Base-Backbone interact. energy: -0.587 local terms energy: -229.516508 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -51.790 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -66.228 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: 8, replica: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -744.196502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.196502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.596502 (E_RNA) where: Base-Base interactions energy: -429.150 where: short stacking energy: -180.757 Base-Backbone interact. energy: -0.511 local terms energy: -220.935222 where: bonds (distance) C4'-P energy: -50.485 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -51.207 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -49.980 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: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -602.933567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.933567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.733567 (E_RNA) where: Base-Base interactions energy: -322.547 where: short stacking energy: -155.648 Base-Backbone interact. energy: 1.948 local terms energy: -194.133967 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -40.070 flat angles C4'-P-C4' energy: -59.040 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -32.038 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: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -593.350782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.350782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.750782 (E_RNA) where: Base-Base interactions energy: -308.496 where: short stacking energy: -134.330 Base-Backbone interact. energy: -2.068 local terms energy: -189.186419 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -47.983 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -31.051 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: 6 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1056.031026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.031026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.431026 (E_RNA) where: Base-Base interactions energy: -655.607 where: short stacking energy: -281.880 Base-Backbone interact. energy: -0.620 local terms energy: -306.204086 where: bonds (distance) C4'-P energy: -57.715 bonds (distance) P-C4' energy: -60.008 flat angles C4'-P-C4' energy: -64.594 flat angles P-C4'-P energy: -42.143 tors. eta vs tors. theta energy: -81.744 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: 2, replica: 7 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1038.928524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.928524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.928524 (E_RNA) where: Base-Base interactions energy: -640.922 where: short stacking energy: -280.377 Base-Backbone interact. energy: -1.014 local terms energy: -306.992533 where: bonds (distance) C4'-P energy: -55.557 bonds (distance) P-C4' energy: -62.778 flat angles C4'-P-C4' energy: -62.131 flat angles P-C4'-P energy: -41.570 tors. eta vs tors. theta energy: -84.957 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: 3 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -1006.298970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.298970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.498970 (E_RNA) where: Base-Base interactions energy: -626.744 where: short stacking energy: -264.210 Base-Backbone interact. energy: 0.225 local terms energy: -287.979904 where: bonds (distance) C4'-P energy: -47.538 bonds (distance) P-C4' energy: -57.131 flat angles C4'-P-C4' energy: -63.684 flat angles P-C4'-P energy: -39.841 tors. eta vs tors. theta energy: -79.785 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: 4, replica: 8 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -977.250907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.250907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.450907 (E_RNA) where: Base-Base interactions energy: -596.552 where: short stacking energy: -258.539 Base-Backbone interact. energy: -1.487 local terms energy: -287.412017 where: bonds (distance) C4'-P energy: -52.648 bonds (distance) P-C4' energy: -55.216 flat angles C4'-P-C4' energy: -60.619 flat angles P-C4'-P energy: -39.762 tors. eta vs tors. theta energy: -79.167 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: 5, replica: 9 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -931.602620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.602620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.802620 (E_RNA) where: Base-Base interactions energy: -580.425 where: short stacking energy: -234.244 Base-Backbone interact. energy: -1.272 local terms energy: -258.106358 where: bonds (distance) C4'-P energy: -49.752 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -52.057 flat angles P-C4'-P energy: -38.831 tors. eta vs tors. theta energy: -69.690 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: 6, replica: 4 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -935.269387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.269387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.469387 (E_RNA) where: Base-Base interactions energy: -577.173 where: short stacking energy: -238.578 Base-Backbone interact. energy: 0.293 local terms energy: -266.589197 where: bonds (distance) C4'-P energy: -48.350 bonds (distance) P-C4' energy: -48.174 flat angles C4'-P-C4' energy: -57.650 flat angles P-C4'-P energy: -38.683 tors. eta vs tors. theta energy: -73.732 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: 7, replica: 10 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -795.544494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.544494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.744494 (E_RNA) where: Base-Base interactions energy: -467.861 where: short stacking energy: -222.656 Base-Backbone interact. energy: -0.670 local terms energy: -235.213194 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -49.474 flat angles C4'-P-C4' energy: -48.966 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -59.329 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: 8, replica: 1 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -744.815290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.815290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.615290 (E_RNA) where: Base-Base interactions energy: -451.419 where: short stacking energy: -207.260 Base-Backbone interact. energy: -0.605 local terms energy: -204.591222 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -38.181 flat angles C4'-P-C4' energy: -50.744 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -51.246 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: 2 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -610.702918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.702918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.902918 (E_RNA) where: Base-Base interactions energy: -328.848 where: short stacking energy: -147.893 Base-Backbone interact. energy: 2.828 local terms energy: -192.883827 where: bonds (distance) C4'-P energy: -48.767 bonds (distance) P-C4' energy: -53.449 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -31.136 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: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -574.279840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.279840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.679840 (E_RNA) where: Base-Base interactions energy: -298.231 where: short stacking energy: -135.364 Base-Backbone interact. energy: -1.708 local terms energy: -180.740793 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -48.435 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -27.431 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: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1046.374242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.374242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.374242 (E_RNA) where: Base-Base interactions energy: -645.492 where: short stacking energy: -288.919 Base-Backbone interact. energy: -0.299 local terms energy: -310.583378 where: bonds (distance) C4'-P energy: -56.085 bonds (distance) P-C4' energy: -55.104 flat angles C4'-P-C4' energy: -66.901 flat angles P-C4'-P energy: -40.986 tors. eta vs tors. theta energy: -91.507 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: 2, replica: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1038.239425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.239425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.239425 (E_RNA) where: Base-Base interactions energy: -652.784 where: short stacking energy: -291.443 Base-Backbone interact. energy: -0.328 local terms energy: -295.127227 where: bonds (distance) C4'-P energy: -52.190 bonds (distance) P-C4' energy: -55.935 flat angles C4'-P-C4' energy: -62.901 flat angles P-C4'-P energy: -34.866 tors. eta vs tors. theta energy: -89.235 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: 496 Temperature: 1.000000 Total energy: -991.417502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.417502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.817502 (E_RNA) where: Base-Base interactions energy: -609.728 where: short stacking energy: -281.640 Base-Backbone interact. energy: -0.484 local terms energy: -287.606301 where: bonds (distance) C4'-P energy: -52.412 bonds (distance) P-C4' energy: -53.988 flat angles C4'-P-C4' energy: -56.504 flat angles P-C4'-P energy: -43.669 tors. eta vs tors. theta energy: -81.033 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: 4, replica: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -957.794766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.794766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.994766 (E_RNA) where: Base-Base interactions energy: -585.221 where: short stacking energy: -247.994 Base-Backbone interact. energy: -0.867 local terms energy: -279.906894 where: bonds (distance) C4'-P energy: -48.529 bonds (distance) P-C4' energy: -51.850 flat angles C4'-P-C4' energy: -62.744 flat angles P-C4'-P energy: -37.572 tors. eta vs tors. theta energy: -79.212 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: 5, replica: 4 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -933.227707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.227707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.427707 (E_RNA) where: Base-Base interactions energy: -579.606 where: short stacking energy: -245.550 Base-Backbone interact. energy: 0.535 local terms energy: -262.356444 where: bonds (distance) C4'-P energy: -49.551 bonds (distance) P-C4' energy: -50.905 flat angles C4'-P-C4' energy: -54.830 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -78.755 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: 6, replica: 9 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -906.368692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.368692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.768692 (E_RNA) where: Base-Base interactions energy: -560.800 where: short stacking energy: -231.163 Base-Backbone interact. energy: -0.251 local terms energy: -251.717827 where: bonds (distance) C4'-P energy: -57.619 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -48.919 flat angles P-C4'-P energy: -36.335 tors. eta vs tors. theta energy: -65.243 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: 7, replica: 10 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -820.791813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.791813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.791813 (E_RNA) where: Base-Base interactions energy: -488.636 where: short stacking energy: -211.813 Base-Backbone interact. energy: -0.666 local terms energy: -241.489917 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -52.005 flat angles C4'-P-C4' energy: -51.234 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -63.102 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: 8, replica: 1 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -758.442723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.442723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.042723 (E_RNA) where: Base-Base interactions energy: -452.615 where: short stacking energy: -177.674 Base-Backbone interact. energy: -0.543 local terms energy: -218.883970 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -58.212 flat angles C4'-P-C4' energy: -50.771 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -43.306 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: 2 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -642.303180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.303180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.903180 (E_RNA) where: Base-Base interactions energy: -347.691 where: short stacking energy: -159.160 Base-Backbone interact. energy: -0.851 local terms energy: -207.361170 where: bonds (distance) C4'-P energy: -49.825 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -36.255 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: 10, replica: 5 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -568.766043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.766043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.966043 (E_RNA) where: Base-Base interactions energy: -293.549 where: short stacking energy: -127.223 Base-Backbone interact. energy: -1.220 local terms energy: -182.196642 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -40.843 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -28.377 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: 1, replica: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1053.837062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.837062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.037062 (E_RNA) where: Base-Base interactions energy: -658.130 where: short stacking energy: -310.230 Base-Backbone interact. energy: 1.191 local terms energy: -305.098578 where: bonds (distance) C4'-P energy: -47.884 bonds (distance) P-C4' energy: -55.403 flat angles C4'-P-C4' energy: -69.009 flat angles P-C4'-P energy: -37.706 tors. eta vs tors. theta energy: -95.097 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: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1037.693778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.693778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.093778 (E_RNA) where: Base-Base interactions energy: -640.965 where: short stacking energy: -284.309 Base-Backbone interact. energy: -0.270 local terms energy: -302.859187 where: bonds (distance) C4'-P energy: -51.080 bonds (distance) P-C4' energy: -60.593 flat angles C4'-P-C4' energy: -64.649 flat angles P-C4'-P energy: -44.438 tors. eta vs tors. theta energy: -82.098 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: 3, replica: 8 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -991.298506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.298506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.698506 (E_RNA) where: Base-Base interactions energy: -625.356 where: short stacking energy: -265.050 Base-Backbone interact. energy: -0.641 local terms energy: -271.700691 where: bonds (distance) C4'-P energy: -48.363 bonds (distance) P-C4' energy: -50.756 flat angles C4'-P-C4' energy: -58.115 flat angles P-C4'-P energy: -41.209 tors. eta vs tors. theta energy: -73.258 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: 4, replica: 4 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -963.950727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.950727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.350727 (E_RNA) where: Base-Base interactions energy: -599.614 where: short stacking energy: -249.659 Base-Backbone interact. energy: 0.208 local terms energy: -270.944760 where: bonds (distance) C4'-P energy: -60.434 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -56.249 flat angles P-C4'-P energy: -40.197 tors. eta vs tors. theta energy: -76.316 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: 5, replica: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -928.527638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.527638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.927638 (E_RNA) where: Base-Base interactions energy: -572.007 where: short stacking energy: -270.773 Base-Backbone interact. energy: -0.427 local terms energy: -262.493412 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -55.755 flat angles P-C4'-P energy: -38.743 tors. eta vs tors. theta energy: -84.685 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: 6, replica: 9 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -893.465090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.465090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.665090 (E_RNA) where: Base-Base interactions energy: -549.704 where: short stacking energy: -219.566 Base-Backbone interact. energy: -1.558 local terms energy: -250.403426 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -53.215 flat angles C4'-P-C4' energy: -50.498 flat angles P-C4'-P energy: -36.925 tors. eta vs tors. theta energy: -66.870 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: 7, replica: 10 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -811.199695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.199695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.199695 (E_RNA) where: Base-Base interactions energy: -463.865 where: short stacking energy: -213.905 Base-Backbone interact. energy: 0.052 local terms energy: -257.386565 where: bonds (distance) C4'-P energy: -53.506 bonds (distance) P-C4' energy: -48.723 flat angles C4'-P-C4' energy: -49.368 flat angles P-C4'-P energy: -38.175 tors. eta vs tors. theta energy: -67.614 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: 8, replica: 1 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -769.835885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.835885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.035885 (E_RNA) where: Base-Base interactions energy: -446.054 where: short stacking energy: -170.824 Base-Backbone interact. energy: -2.166 local terms energy: -229.816288 where: bonds (distance) C4'-P energy: -50.470 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -57.181 flat angles P-C4'-P energy: -31.581 tors. eta vs tors. theta energy: -51.269 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: 2 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -609.926403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.926403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.126403 (E_RNA) where: Base-Base interactions energy: -337.812 where: short stacking energy: -148.514 Base-Backbone interact. energy: -1.753 local terms energy: -178.561507 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -45.202 flat angles P-C4'-P energy: -34.518 tors. eta vs tors. theta energy: -27.879 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: 5 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -553.869359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.869359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.069359 (E_RNA) where: Base-Base interactions energy: -276.165 where: short stacking energy: -127.688 Base-Backbone interact. energy: 0.407 local terms energy: -186.311871 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -39.665 tors. eta vs tors. theta energy: -19.023 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) out arg RESULTS//1/vhl_nu5-c19d26c3_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE